TaC
传统材料 TRAMP-ID: mp-1009817 · Space group: P-6m2 (#187)
Basic Information
Formula
TaC
MP-ID
mp-1009817
Elements
2
Sites
2
Density
13.7390
g/cm³
Volume
23.32
ų
Cell a
3.0574
Å
Cell b
3.0574
Å
Cell c
2.8809
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 31.04 | 2.8809 | 38.9 | (0,0,0,1) |
| 33.85 | 2.6478 | 100.0 | (1,0,-1,0) |
| 46.59 | 1.9495 | 92.6 | (1,0,-1,1) |
| 60.57 | 1.5287 | 7.4 | (1,1,-2,0) |
| 60.57 | 1.5287 | 14.7 | (2,-1,-1,0) |
| 64.71 | 1.4404 | 6.0 | (0,0,0,2) |
| 69.63 | 1.3504 | 24.6 | (2,-1,-1,1) |
| 71.23 | 1.3239 | 12.0 | (2,0,-2,0) |
| 75.07 | 1.2653 | 20.8 | (1,0,-1,2) |
| 79.71 | 1.2030 | 19.4 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-0.24699
eV/atom
Energy/atom
-29.51653
eV/atom
Energy above Hull
0.4125
eV/atom
Uncorrected Energy
-10.7061
eV/atom
Volume/atom
11.66
ų
c/a Ratio
0.9423
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0220
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000940
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Ta · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009817
Reference Citation
The crystal structure and related material properties of TaC were obtained from the Materials Project database (MP-ID: mp-1009817, 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_TaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05739771
_cell_length_b 3.05739771
_cell_length_c 2.88087900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999368
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaC
_chemical_formula_sum 'Ta1 C1'
_cell_volume 23.32166477
_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 0.66666700 0.33333300 0.00000000 1.0
C C1 1 0.00000000 0.00000000 0.50000000 1.0
