TaSe2

Traditional Materials TRA

MP-ID: mp-680184 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

TaSe2

MP-ID

mp-680184

Elements

Sites

156

Density

7.8145

g/cm³

Volume

3,744.41

Å³

Cell a

12.5725

Cell b

12.5725

Cell c

27.3535

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Hexagonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.95	6.8384	100.0	(0,0,0,4)
29.58	3.0198	10.8	(4,-1,-3,0)
29.77	3.0016	3.8	(4,-1,-3,1)
31.20	2.8667	18.5	(4,-1,-3,3)
32.41	2.7624	58.0	(4,-1,-3,4)
33.91	2.6438	14.0	(4,-1,-3,5)
37.64	2.3895	1.4	(4,-1,-3,7)
38.46	2.3409	1.0	(5,-1,-4,2)
39.53	2.2795	5.2	(0,0,0,12)
39.83	2.2634	72.7	(4,-1,-3,8)
42.19	2.1422	2.0	(4,-1,-3,9)
47.36	1.9196	5.6	(4,-1,-3,11)
50.14	1.8193	19.5	(4,-1,-3,12)
52.49	1.7435	26.0	(7,-2,-5,0)
53.05	1.7264	1.1	(1,3,-4,13)
53.05	1.7264	2.2	(4,-1,-3,13)
53.61	1.7096	8.9	(0,0,0,16)
54.30	1.6894	13.0	(7,-2,-5,4)
61.40	1.5099	1.2	(8,-2,-6,0)
62.33	1.4896	2.4	(8,-2,-6,3)
62.42	1.4877	3.0	(4,-1,-3,16)
63.05	1.4744	4.8	(6,2,-8,4)
63.05	1.4744	2.4	(8,-2,-6,4)
63.97	1.4555	2.1	(8,-2,-6,5)

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Energy Properties

Formation Energy/atom

-0.92279

eV/atom

Energy/atom

-26.66111

eV/atom

Energy above Hull

0.0093

eV/atom

Uncorrected Energy

-7.0924

eV/atom

Volume/atom

24.00

Å³

c/a Ratio

2.1757

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.1017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.696

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (1)

aaabmsey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-680184

Reference Citation

The crystal structure and related material properties of TaSe2 were obtained from the Materials Project database (MP-ID: mp-680184, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.57244980
_cell_length_b   12.57244991
_cell_length_c   27.35353212
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta52 Se104'
_cell_volume   3744.41409188
_cell_formula_units_Z   52
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ta  Ta0  1  0.46074411  0.84508313  0.25000000  1.0
  Ta  Ta1  1  0.71528472  0.78454815  0.99996383  1.0
  Ta  Ta2  1  0.84730171  0.36107879  0.99937150  1.0
  Ta  Ta3  1  0.15318910  0.61460788  0.75000000  1.0
  Ta  Ta4  1  0.15269829  0.63892121  0.49937150  1.0
  Ta  Ta5  1  0.92148847  0.69014766  0.75000000  1.0
  Ta  Ta6  1  0.78454815  0.06926343  0.49996383  1.0
  Ta  Ta7  1  0.63892121  0.48622292  0.99937150  1.0
  Ta  Ta8  1  0.15269829  0.63892121  0.00062850  1.0
  Ta  Ta9  1  0.36107879  0.51377708  0.00062850  1.0
  Ta  Ta10  1  0.93073657  0.71528472  0.49996383  1.0
  Ta  Ta11  1  0.84508313  0.38433901  0.75000000  1.0
  Ta  Ta12  1  0.07636589  0.30917409  0.75000000  1.0
  Ta  Ta13  1  0.93073657  0.71528472  0.00003617  1.0
  Ta  Ta14  1  0.48622292  0.84730171  0.49937150  1.0
  Ta  Ta15  1  0.61566099  0.46074411  0.75000000  1.0
  Ta  Ta16  1  0.21545185  0.93073657  0.99996383  1.0
  Ta  Ta17  1  0.63892121  0.48622292  0.50062850  1.0
  Ta  Ta18  1  0.23134081  0.92148847  0.25000000  1.0
  Ta  Ta19  1  0.53925589  0.15491687  0.75000000  1.0
  Ta  Ta20  1  0.06926343  0.28471528  0.99996383  1.0
  Ta  Ta21  1  0.78454815  0.06926343  0.00003617  1.0
  Ta  Ta22  1  0.30917409  0.23280820  0.25000000  1.0
  Ta  Ta23  1  0.92363411  0.69082591  0.25000000  1.0
  Ta  Ta24  1  0.21545185  0.93073657  0.50003617  1.0
  Ta  Ta25  1  0.76719180  0.07636589  0.25000000  1.0
  Ta  Ta26  1  0.00000000  0.00000000  0.50000000  1.0
  Ta  Ta27  1  0.23280820  0.92363411  0.75000000  1.0
  Ta  Ta28  1  0.84681090  0.38539212  0.25000000  1.0
  Ta  Ta29  1  0.84730171  0.36107879  0.50062850  1.0
  Ta  Ta30  1  0.38539212  0.53858122  0.75000000  1.0
  Ta  Ta31  1  0.00000000  0.00000000  0.25000000  1.0
  Ta  Ta32  1  0.76865919  0.07851153  0.75000000  1.0
  Ta  Ta33  1  0.15491687  0.61566099  0.25000000  1.0
  Ta  Ta34  1  0.53858122  0.15318910  0.25000000  1.0
  Ta  Ta35  1  0.28471528  0.21545185  0.00003617  1.0
  Ta  Ta36  1  0.38433901  0.53925589  0.25000000  1.0
  Ta  Ta37  1  0.61460788  0.46141878  0.25000000  1.0
  Ta  Ta38  1  0.51377708  0.15269829  0.50062850  1.0
  Ta  Ta39  1  0.00000000  0.00000000  0.75000000  1.0
  Ta  Ta40  1  0.06926343  0.28471528  0.50003617  1.0
  Ta  Ta41  1  0.51377708  0.15269829  0.99937150  1.0
  Ta  Ta42  1  0.07851153  0.30985234  0.25000000  1.0
  Ta  Ta43  1  0.36107879  0.51377708  0.49937150  1.0
  Ta  Ta44  1  0.30985234  0.23134081  0.75000000  1.0
  Ta  Ta45  1  0.71528472  0.78454815  0.50003617  1.0
  Ta  Ta46  1  0.28471528  0.21545185  0.49996383  1.0
  Ta  Ta47  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta48  1  0.46141878  0.84681090  0.75000000  1.0
  Ta  Ta49  1  0.48622292  0.84730171  0.00062850  1.0
  Ta  Ta50  1  0.69014766  0.76865919  0.25000000  1.0
  Ta  Ta51  1  0.69082591  0.76719180  0.75000000  1.0
  Se  Se52  1  0.19624459  0.48512174  0.44181379  1.0
  Se  Se53  1  0.87606169  0.82554922  0.93415504  1.0
  Se  Se54  1  0.28158843  0.79438354  0.68865208  1.0
  Se  Se55  1  0.71112285  0.19624459  0.55818621  1.0
  Se  Se56  1  0.10258496  0.74311943  0.31136422  1.0
  Se  Se57  1  0.80375541  0.51487826  0.94181379  1.0
  Se  Se58  1  0.58907281  0.02536590  0.81127790  1.0
  Se  Se59  1  0.56370691  0.58907281  0.18872210  1.0
  Se  Se60  1  0.19624459  0.48512174  0.05818621  1.0
  Se  Se61  1  0.56413510  0.59334776  0.55691171  1.0
  Se  Se62  1  0.97463410  0.56370691  0.68872210  1.0
  Se  Se63  1  0.33333300  0.66666700  0.31170349  1.0
  Se  Se64  1  0.33333300  0.66666700  0.55723969  1.0
  Se  Se65  1  0.94948753  0.12393831  0.93415504  1.0
  Se  Se66  1  0.56370691  0.58907281  0.31127790  1.0
  Se  Se67  1  0.71841157  0.20561646  0.31134792  1.0
  Se  Se68  1  0.17445078  0.05051247  0.56584496  1.0
  Se  Se69  1  0.05093207  0.87071483  0.81072879  1.0
  Se  Se70  1  0.05051247  0.87606169  0.43415504  1.0
  Se  Se71  1  0.18021725  0.05093207  0.18927121  1.0
  Se  Se72  1  0.12393831  0.17445078  0.06584496  1.0
  Se  Se73  1  0.40665224  0.97078734  0.55691171  1.0
  Se  Se74  1  0.66666700  0.33333300  0.68829651  1.0
  Se  Se75  1  0.66666700  0.33333300  0.81170349  1.0
  Se  Se76  1  0.02921266  0.43586490  0.94308829  1.0
  Se  Se77  1  0.59334776  0.02921266  0.44308829  1.0
  Se  Se78  1  0.48720490  0.28158843  0.18865208  1.0
  Se  Se79  1  0.20561646  0.48720490  0.68865208  1.0
  Se  Se80  1  0.48512174  0.28887715  0.94181379  1.0
  Se  Se81  1  0.05093207  0.87071483  0.68927121  1.0
  Se  Se82  1  0.17445078  0.05051247  0.93415504  1.0
  Se  Se83  1  0.43629309  0.41092719  0.81127790  1.0
  Se  Se84  1  0.02536590  0.43629309  0.31127790  1.0
  Se  Se85  1  0.33333300  0.66666700  0.94276031  1.0
  Se  Se86  1  0.89741504  0.25688057  0.68863578  1.0
  Se  Se87  1  0.28158843  0.79438354  0.81134792  1.0
  Se  Se88  1  0.97463410  0.56370691  0.81127790  1.0
  Se  Se89  1  0.56413510  0.59334776  0.94308829  1.0
  Se  Se90  1  0.02536590  0.43629309  0.18872210  1.0
  Se  Se91  1  0.64053447  0.89741504  0.18863578  1.0
  Se  Se92  1  0.58907281  0.02536590  0.68872210  1.0
  Se  Se93  1  0.80375541  0.51487826  0.55818621  1.0
  Se  Se94  1  0.71841157  0.20561646  0.18865208  1.0
  Se  Se95  1  0.87071483  0.81978275  0.31072879  1.0
  Se  Se96  1  0.87606169  0.82554922  0.56584496  1.0
  Se  Se97  1  0.51487826  0.71112285  0.44181379  1.0
  Se  Se98  1  0.79438354  0.51279510  0.31134792  1.0
  Se  Se99  1  0.74980174  0.64752396  0.43580618  1.0
  Se  Se100  1  0.40665224  0.97078734  0.94308829  1.0
  Se  Se101  1  0.59334776  0.02921266  0.05691171  1.0
  Se  Se102  1  0.81978275  0.94906793  0.68927121  1.0
  Se  Se103  1  0.12393831  0.17445078  0.43415504  1.0
  Se  Se104  1  0.51279510  0.71841157  0.81134792  1.0
  Se  Se105  1  0.66666700  0.33333300  0.44276031  1.0
  Se  Se106  1  0.48512174  0.28887715  0.55818621  1.0
  Se  Se107  1  0.51279510  0.71841157  0.68865208  1.0
  Se  Se108  1  0.43586490  0.40665224  0.05691171  1.0
  Se  Se109  1  0.79438354  0.51279510  0.18865208  1.0
  Se  Se110  1  0.35946553  0.10258496  0.68863578  1.0
  Se  Se111  1  0.25019826  0.35247604  0.56419382  1.0
  Se  Se112  1  0.05051247  0.87606169  0.06584496  1.0
  Se  Se113  1  0.10258496  0.74311943  0.18863578  1.0
  Se  Se114  1  0.10227778  0.74980174  0.93580618  1.0
  Se  Se115  1  0.64752396  0.89772222  0.93580618  1.0
  Se  Se116  1  0.20561646  0.48720490  0.81134792  1.0
  Se  Se117  1  0.97078734  0.56413510  0.44308829  1.0
  Se  Se118  1  0.02921266  0.43586490  0.55691171  1.0
  Se  Se119  1  0.48720490  0.28158843  0.31134792  1.0
  Se  Se120  1  0.89741504  0.25688057  0.81136422  1.0
  Se  Se121  1  0.97078734  0.56413510  0.05691171  1.0
  Se  Se122  1  0.82554922  0.94948753  0.06584496  1.0
  Se  Se123  1  0.82554922  0.94948753  0.43415504  1.0
  Se  Se124  1  0.43629309  0.41092719  0.68872210  1.0
  Se  Se125  1  0.12928517  0.18021725  0.68927121  1.0
  Se  Se126  1  0.35247604  0.10227778  0.43580618  1.0
  Se  Se127  1  0.74311943  0.64053447  0.81136422  1.0
  Se  Se128  1  0.18021725  0.05093207  0.31072879  1.0
  Se  Se129  1  0.81978275  0.94906793  0.81072879  1.0
  Se  Se130  1  0.89772222  0.25019826  0.06419382  1.0
  Se  Se131  1  0.12928517  0.18021725  0.81072879  1.0
  Se  Se132  1  0.51487826  0.71112285  0.05818621  1.0
  Se  Se133  1  0.33333300  0.66666700  0.18829651  1.0
  Se  Se134  1  0.25688057  0.35946553  0.31136422  1.0
  Se  Se135  1  0.74311943  0.64053447  0.68863578  1.0
  Se  Se136  1  0.71112285  0.19624459  0.94181379  1.0
  Se  Se137  1  0.64053447  0.89741504  0.31136422  1.0
  Se  Se138  1  0.66666700  0.33333300  0.05723969  1.0
  Se  Se139  1  0.94948753  0.12393831  0.56584496  1.0
  Se  Se140  1  0.94906793  0.12928517  0.31072879  1.0
  Se  Se141  1  0.41092719  0.97463410  0.18872210  1.0
  Se  Se142  1  0.64752396  0.89772222  0.56419382  1.0
  Se  Se143  1  0.10227778  0.74980174  0.56419382  1.0
  Se  Se144  1  0.25019826  0.35247604  0.93580618  1.0
  Se  Se145  1  0.89772222  0.25019826  0.43580618  1.0
  Se  Se146  1  0.35946553  0.10258496  0.81136422  1.0
  Se  Se147  1  0.41092719  0.97463410  0.31127790  1.0
  Se  Se148  1  0.28887715  0.80375541  0.05818621  1.0
  Se  Se149  1  0.87071483  0.81978275  0.18927121  1.0
  Se  Se150  1  0.74980174  0.64752396  0.06419382  1.0
  Se  Se151  1  0.43586490  0.40665224  0.44308829  1.0
  Se  Se152  1  0.94906793  0.12928517  0.18927121  1.0
  Se  Se153  1  0.35247604  0.10227778  0.06419382  1.0
  Se  Se154  1  0.28887715  0.80375541  0.44181379  1.0
  Se  Se155  1  0.25688057  0.35946553  0.18863578  1.0

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