TiC
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631 · Space group: Fm-3m (#225)
Basic Information
Formula
TiC
MP-ID
mp-631
Elements
2
Sites
2
Density
4.8942
g/cm³
Volume
20.32
ų
Cell a
3.0628
Å
Cell b
3.0628
Å
Cell c
3.0628
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.91 | 2.5008 | 21.7 | (0,1,0) |
| 35.91 | 2.5008 | 43.4 | (0,0,1) |
| 35.91 | 2.5008 | 21.7 | (1,0,0) |
| 41.71 | 2.1657 | 100.0 | (1,1,0) |
| 60.45 | 1.5314 | 9.5 | (0,1,-1) |
| 60.45 | 1.5314 | 9.5 | (1,2,1) |
| 60.45 | 1.5314 | 9.5 | (1,1,2) |
| 60.45 | 1.5314 | 19.0 | (1,0,-1) |
| 60.45 | 1.5314 | 9.5 | (2,1,1) |
| 72.36 | 1.3060 | 7.6 | (1,2,0) |
| 72.36 | 1.3060 | 10.2 | (1,2,2) |
| 72.36 | 1.3060 | 5.1 | (2,2,1) |
| 72.36 | 1.3060 | 2.5 | (1,-1,-1) |
| 72.36 | 1.3060 | 5.1 | (2,1,0) |
| 76.13 | 1.2504 | 4.5 | (0,2,0) |
| 76.13 | 1.2504 | 4.5 | (0,0,2) |
| 76.13 | 1.2504 | 4.5 | (2,2,2) |
| 76.13 | 1.2504 | 4.5 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.96535
eV/atom
Energy/atom
-12.40785
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.4078
eV/atom
Volume/atom
10.16
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
251.478
GPa
GVRH
172.363
GPa
Young's Modulus E
420.922
GPa
Poisson Ratio ν
0.221
Pugh Ratio K/G
1.459
Vickers Hardness Est.
23.146
GPa
Ductility
Ductile
Anisotropy
0.031
Lame λ
136.569
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.834
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0310
Homogeneous Poisson ν
0.2210
Debye Temperature
902.5
K
Sound Velocity
6,566.6
m/s
Homogeneity
0.2210
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631
Reference Citation
The crystal structure and related material properties of TiC were obtained from the Materials Project database (MP-ID: mp-631, 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_TiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06278796
_cell_length_b 3.06278939
_cell_length_c 3.06278936
_cell_angle_alpha 60.00001138
_cell_angle_beta 59.99999590
_cell_angle_gamma 60.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiC
_chemical_formula_sum 'Ti1 C1'
_cell_volume 20.31590726
_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
Ti Ti0 1 0.00000000 -0.00000000 0.00000000 1.0
C C1 1 0.50000000 0.50000000 0.50000000 1.0
