Navigation

HEAS Data Platform · Materials Science Database

TaSe2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7926 · Space group: P6_3mc (#186)

Basic Information

Formula
TaSe2
MP-ID
mp-7926
Elements
2
Sites
12
Density
7.9885
g/cm³
Volume
281.76
ų
Cell a
3.4766
Å
Cell b
3.4766
Å
Cell c
26.9173
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.16 6.7293 100.0 (0,0,0,4)
29.67 3.0108 3.3 (1,0,-1,0)
29.86 2.9922 16.4 (1,0,-1,1)
30.42 2.9382 6.3 (1,0,-1,2)
30.42 2.9382 12.6 (1,-1,0,2)
31.34 2.8544 20.5 (1,0,-1,3)
32.58 2.7483 5.6 (1,0,-1,4)
32.58 2.7483 11.2 (1,-1,0,4)
34.12 2.6278 30.0 (1,0,-1,5)
35.92 2.5000 11.2 (1,0,-1,6)
37.96 2.3706 12.7 (1,0,-1,7)
37.96 2.3706 25.4 (1,-1,0,7)
40.19 2.2437 20.1 (1,0,-1,8)
40.20 2.2431 5.9 (0,0,0,12)
42.61 2.1219 25.2 (1,0,-1,9)
45.18 2.0067 6.6 (1,0,-1,10)
47.90 1.8990 13.7 (1,0,-1,11)
50.75 1.7988 5.2 (1,0,-1,12)
52.65 1.7383 31.4 (2,-1,-1,0)
53.73 1.7061 4.3 (1,0,-1,13)
54.52 1.6831 11.0 (2,-1,-1,4)
54.52 1.6831 5.5 (1,-2,1,4)
54.55 1.6823 9.4 (0,0,0,16)
56.82 1.6205 2.7 (1,0,-1,14)
Get direct link

Energy Properties

Formation Energy/atom
-0.93112
eV/atom
Energy/atom
-26.66944
eV/atom
Energy above Hull
0.0009
eV/atom
Uncorrected Energy
-26.6694
eV/atom
Volume/atom
23.48
ų
c/a Ratio
7.7424

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.4175
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.012130
μB/ų

Elastic Properties

KVRH
22.817
GPa
GVRH
13.913
GPa
Young's Modulus E
34.688
GPa
Poisson Ratio ν
0.247
Pugh Ratio K/G
1.640
Vickers Hardness Est.
2.231
GPa
Ductility
Ductile
Anisotropy
48.274
Lame λ
13.542
GPa

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
A
Score
0.702
Family
Binary Alloy
Matrix Element
Se · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
48.2740
Homogeneous Poisson ν
0.2470
Debye Temperature
187.6
K
Sound Velocity
1,464.5
m/s
Homogeneity
0.2470

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7926
Reference Citation

The crystal structure and related material properties of TaSe2 were obtained from the Materials Project database (MP-ID: mp-7926, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47660071
_cell_length_b   3.47660020
_cell_length_c   26.91731990
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta4 Se8'
_cell_volume   281.75526165
_cell_formula_units_Z   4
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  0.66666700  0.33333300  0.37328457  1.0
  Ta  Ta1  1  0.33333300  0.66666700  0.87328457  1.0
  Ta  Ta2  1  0.66666700  0.33333300  0.12207137  1.0
  Ta  Ta3  1  0.33333300  0.66666700  0.62207137  1.0
  Se  Se4  1  0.66666700  0.33333300  0.93518857  1.0
  Se  Se5  1  0.33333300  0.66666700  0.43518857  1.0
  Se  Se6  1  0.66666700  0.33333300  0.81143228  1.0
  Se  Se7  1  0.33333300  0.66666700  0.31143228  1.0
  Se  Se8  1  -0.00000000  -0.00000000  0.06020341  1.0
  Se  Se9  1  -0.00000000  -0.00000000  0.56020341  1.0
  Se  Se10  1  -0.00000000  0.00000000  0.18381779  1.0
  Se  Se11  1  -0.00000000  -0.00000000  0.68381779  1.0
Get direct link