TaSe2

Traditional Materials TRA

MP-ID: mp-637232 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

TaSe2

MP-ID

mp-637232

Elements

Sites

Density

8.0041

g/cm³

Volume

281.21

Å³

Cell a

3.4743

Cell b

3.4743

Cell c

26.9010

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.16	6.7253	100.0	(0,0,0,4)
29.69	3.0088	7.6	(1,0,-1,0)
29.69	3.0088	3.8	(0,1,-1,0)
30.44	2.9362	22.8	(1,0,-1,2)
30.44	2.9362	11.4	(0,1,-1,2)
31.36	2.8525	4.2	(1,0,-1,3)
31.36	2.8525	2.1	(0,1,-1,3)
32.60	2.7465	19.8	(1,0,-1,4)
32.60	2.7465	9.9	(0,1,-1,4)
34.14	2.6261	12.5	(1,0,-1,5)
34.14	2.6261	6.3	(0,1,-1,5)
35.95	2.4984	14.0	(1,0,-1,6)
35.95	2.4984	7.0	(0,1,-1,6)
37.98	2.3691	19.8	(1,0,-1,7)
37.98	2.3691	9.9	(0,1,-1,7)
40.22	2.2422	27.4	(1,0,-1,8)
40.23	2.2418	5.9	(0,0,0,12)
42.64	2.1205	19.2	(1,0,-1,9)
45.21	2.0054	11.7	(1,0,-1,10)
47.94	1.8978	9.4	(1,0,-1,11)
50.79	1.7977	5.9	(1,0,-1,12)
50.79	1.7977	2.9	(0,1,-1,12)
52.69	1.7371	10.5	(2,-1,-1,0)
52.69	1.7371	21.0	(1,1,-2,0)

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Energy Properties

Formation Energy/atom

-0.93136

eV/atom

Energy/atom

-26.66968

eV/atom

Energy above Hull

0.0007

eV/atom

Uncorrected Energy

-26.6697

eV/atom

Volume/atom

23.43

Å³

c/a Ratio

7.7429

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4109

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.012130

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

0.702

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (5)

aaadmzfh aaadrfza aaaelbzq aaaeuduf aaafyinb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637232

Reference Citation

The crystal structure and related material properties of TaSe2 were obtained from the Materials Project database (MP-ID: mp-637232, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47427758
_cell_length_b   3.47427623
_cell_length_c   26.90100796
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta4 Se8'
_cell_volume   281.20820480
_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  0.24876120  1.0
  Ta  Ta1  1  0.66666700  0.33333300  0.75123880  1.0
  Ta  Ta2  1  0.33333300  0.66666700  -0.00000000  1.0
  Ta  Ta3  1  0.66666700  0.33333300  0.50000000  1.0
  Se  Se4  1  0.00000000  -0.00000000  0.31063865  1.0
  Se  Se5  1  0.00000000  -0.00000000  0.68936135  1.0
  Se  Se6  1  0.33333300  0.66666700  0.43805827  1.0
  Se  Se7  1  0.33333300  0.66666700  0.56194173  1.0
  Se  Se8  1  0.00000000  -0.00000000  0.18684329  1.0
  Se  Se9  1  0.66666700  0.33333300  0.93818728  1.0
  Se  Se10  1  0.00000000  -0.00000000  0.81315671  1.0
  Se  Se11  1  0.66666700  0.33333300  0.06181272  1.0

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