Basic Information
Formula
TaC
MP-ID
mp-1009832
Elements
2
Sites
2
Density
11.3141
g/cm³
Volume
28.32
ų
Cell a
3.4214
Å
Cell b
3.4214
Å
Cell c
3.4214
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.04 | 2.7936 | 100.0 | (1,1,1) |
| 37.16 | 2.4193 | 44.7 | (1,1,0) |
| 53.57 | 1.7107 | 39.1 | (2,1,1) |
| 63.80 | 1.4589 | 42.3 | (2,2,1) |
| 67.00 | 1.3968 | 11.1 | (2,2,2) |
| 79.18 | 1.2096 | 6.2 | (2,2,0) |
| 87.97 | 1.1101 | 18.3 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.14117
eV/atom
Energy/atom
-29.41070
eV/atom
Energy above Hull
0.5183
eV/atom
Uncorrected Energy
-10.6003
eV/atom
Volume/atom
14.16
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
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
224.634
GPa
GVRH
76.175
GPa
Young's Modulus E
205.317
GPa
Poisson Ratio ν
0.348
Pugh Ratio K/G
2.949
Vickers Hardness Est.
4.118
GPa
Ductility
Brittle
Anisotropy
0.044
Lame λ
173.851
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0440
Homogeneous Poisson ν
0.3480
Debye Temperature
358.8
K
Sound Velocity
2,916.4
m/s
Homogeneity
0.3480
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009832
Reference Citation
The crystal structure and related material properties of TaC were obtained from the Materials Project database (MP-ID: mp-1009832, 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_TaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42138849
_cell_length_b 3.42138849
_cell_length_c 3.42138849
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaC
_chemical_formula_sum 'Ta1 C1'
_cell_volume 28.31992970
_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
C C1 1 0.25000000 0.25000000 0.25000000 1.0
