CrC
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1018050 · Space group: P-6m2 (#187)
Basic Information
Formula
CrC
MP-ID
mp-1018050
Elements
2
Sites
2
Density
6.3888
g/cm³
Volume
16.64
ų
Cell a
2.7070
Å
Cell b
2.7070
Å
Cell c
2.6216
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.20 | 2.6216 | 50.9 | (0,0,0,1) |
| 38.40 | 2.3443 | 95.3 | (1,0,-1,0) |
| 38.40 | 2.3443 | 47.7 | (1,-1,0,0) |
| 52.36 | 1.7475 | 100.0 | (1,0,-1,1) |
| 52.36 | 1.7475 | 50.0 | (1,-1,0,1) |
| 69.44 | 1.3535 | 10.8 | (1,1,-2,0) |
| 69.44 | 1.3535 | 21.6 | (2,-1,-1,0) |
| 72.05 | 1.3108 | 9.6 | (0,0,0,2) |
| 79.74 | 1.2027 | 7.4 | (1,1,-2,1) |
| 79.74 | 1.2027 | 14.9 | (2,-1,-1,1) |
| 82.25 | 1.1722 | 8.4 | (2,0,-2,0) |
| 82.25 | 1.1722 | 4.2 | (2,-2,0,0) |
| 84.73 | 1.1441 | 23.2 | (1,0,-1,2) |
Energy Properties
Formation Energy/atom
-0.00185
eV/atom
Energy/atom
-9.44387
eV/atom
Energy above Hull
0.0803
eV/atom
Uncorrected Energy
-9.4439
eV/atom
Volume/atom
8.32
ų
c/a Ratio
0.9685
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
336.540
GPa
GVRH
249.439
GPa
Young's Modulus E
600.064
GPa
Poisson Ratio ν
0.203
Pugh Ratio K/G
1.349
Vickers Hardness Est.
32.569
GPa
Ductility
Ductile
Anisotropy
0.180
Lame λ
170.247
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 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
0.781
Family
Binary Alloy
Matrix Element
Cr · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1800
Homogeneous Poisson ν
0.2030
Debye Temperature
1,013.6
K
Sound Velocity
6,900.3
m/s
Homogeneity
0.2030
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018050
Reference Citation
The crystal structure and related material properties of CrC were obtained from the Materials Project database (MP-ID: mp-1018050, 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_CrC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70695543
_cell_length_b 2.70695543
_cell_length_c 2.62157100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998597
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrC
_chemical_formula_sum 'Cr1 C1'
_cell_volume 16.63621507
_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
Cr Cr0 1 0.66666700 0.33333300 0.00000000 1.0
C C1 1 0.00000000 0.00000000 0.50000000 1.0
