TaSe2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7834 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

TaSe2

MP-ID

mp-7834

Elements

Sites

Density

7.9988

g/cm³

Volume

70.35

Å³

Cell a

3.4718

Cell b

3.4718

Cell c

7.0310

α Angle

75.71

β Angle

75.71

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

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
13.14	6.7393	100.0	(0,0,1)
30.05	2.9740	34.6	(1,1,1)
31.03	2.8819	28.9	(1,1,0)
34.72	2.5841	15.4	(1,1,2)
34.72	2.5841	30.8	(1,0,-1)
37.27	2.4128	55.0	(1,1,-1)
40.14	2.2464	5.8	(0,0,3)
43.45	2.0829	37.1	(1,1,3)
46.97	1.9346	21.1	(1,1,-2)
52.73	1.7359	31.1	(2,1,1)
54.46	1.6848	9.4	(0,0,4)
54.59	1.6810	16.4	(2,1,0)
54.71	1.6778	6.0	(1,1,4)
58.89	1.5682	5.1	(1,1,-3)
61.89	1.4992	1.5	(2,2,1)
61.89	1.4992	3.0	(2,0,1)
62.46	1.4870	1.3	(2,2,2)
62.46	1.4870	2.7	(2,0,0)
64.69	1.4410	2.5	(2,2,0)
64.69	1.4410	5.1	(2,0,2)
66.34	1.4091	3.4	(2,2,3)
66.34	1.4091	6.8	(2,0,-1)
67.85	1.3814	3.4	(1,1,5)
68.28	1.3736	4.9	(2,1,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.93129

eV/atom

Energy/atom

-26.66961

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-26.6696

eV/atom

Volume/atom

23.45

Å³

c/a Ratio

2.0252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8588

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.012210

μB/Å³

Elastic Properties

K_VRH

22.878

GPa

G_VRH

14.651

GPa

Young's Modulus E

36.221

GPa

Poisson Ratio ν

0.236

Pugh Ratio K/G

1.562

Vickers Hardness Est.

2.710

GPa

Ductility

Ductile

Anisotropy

30.975

Lame λ

13.111

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

Score

0.702

Family

Binary Alloy

Matrix Element

Se · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

30.9750

Homogeneous Poisson ν

0.2360

Debye Temperature

192.3

Sound Velocity

1,500.1

m/s

Homogeneity

0.2360

Related Tasks

Related computation task IDs (5)

aaacimpu aaaegzjh aaaeqrhs aaafagyd aaafdgnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7834

Reference Citation

The crystal structure and related material properties of TaSe2 were obtained from the Materials Project database (MP-ID: mp-7834, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47180831
_cell_length_b   3.47180831
_cell_length_c   7.03104184
_cell_angle_alpha   75.70635851
_cell_angle_beta   75.70635851
_cell_angle_gamma   59.99999295
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta1 Se2'
_cell_volume   70.34849266
_cell_formula_units_Z   1
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  -0.00006207  -0.00006207  0.00018621  1.0
  Se  Se1  1  0.74889134  0.74889134  0.75332697  1.0
  Se  Se2  1  0.58417173  0.58417173  0.24748682  1.0

Get direct link