Basic Information
Formula
TaCoSb
MP-ID
mp-31459
Elements
3
Sites
3
Density
11.2960
g/cm³
Volume
53.16
ų
Cell a
4.2206
Å
Cell b
4.2206
Å
Cell c
4.2206
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.85 | 3.4461 | 14.1 | (1,1,1) |
| 29.94 | 2.9844 | 56.9 | (1,1,0) |
| 42.85 | 2.1103 | 100.0 | (2,1,1) |
| 50.73 | 1.7997 | 6.8 | (2,2,1) |
| 53.16 | 1.7231 | 15.6 | (2,2,2) |
| 62.21 | 1.4922 | 16.3 | (2,2,0) |
| 68.53 | 1.3693 | 2.7 | (3,2,2) |
| 70.57 | 1.3347 | 20.4 | (3,2,1) |
| 78.51 | 1.2184 | 33.1 | (3,3,2) |
| 84.31 | 1.1487 | 2.0 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.17669
eV/atom
Energy/atom
-7.88647
eV/atom
Energy above Hull
0.0989
eV/atom
Uncorrected Energy
-7.8225
eV/atom
Volume/atom
17.72
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
165.084
GPa
GVRH
66.374
GPa
Young's Modulus E
175.589
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.487
Vickers Hardness Est.
5.015
GPa
Ductility
Brittle
Anisotropy
0.187
Lame λ
120.835
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1870
Homogeneous Poisson ν
0.3230
Debye Temperature
310.0
K
Sound Velocity
2,715.5
m/s
Homogeneity
0.3230
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31459
Reference Citation
The crystal structure and related material properties of TaCoSb were obtained from the Materials Project database (MP-ID: mp-31459, 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
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Raw CIF Data
# generated using pymatgen
data_TaCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22058603
_cell_length_b 4.22058603
_cell_length_c 4.22058603
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCoSb
_chemical_formula_sum 'Ta1 Co1 Sb1'
_cell_volume 53.16224009
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1.0
