Basic Information
Formula
NiC
MP-ID
mp-1009582
Elements
2
Sites
2
Density
6.9816
g/cm³
Volume
16.82
ų
Cell a
2.8758
Å
Cell b
2.8758
Å
Cell c
2.8758
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
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 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 38.33 | 2.3480 | 100.0 | (1,1,1) |
| 44.56 | 2.0335 | 88.4 | (1,1,0) |
| 64.84 | 1.4379 | 51.1 | (2,1,1) |
| 77.91 | 1.2262 | 34.8 | (2,2,1) |
| 82.09 | 1.1740 | 16.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
1.09046
eV/atom
Energy/atom
-9.87401
eV/atom
Energy above Hull
1.0905
eV/atom
Uncorrected Energy
-6.4139
eV/atom
Volume/atom
8.41
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
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
KVRH
256.077
GPa
GVRH
47.733
GPa
Young's Modulus E
134.822
GPa
Poisson Ratio ν
0.412
Pugh Ratio K/G
5.365
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.020
Lame λ
224.255
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0200
Homogeneous Poisson ν
0.4120
Debye Temperature
434.0
K
Sound Velocity
2,964.9
m/s
Homogeneity
0.4120
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009582
Reference Citation
The crystal structure and related material properties of NiC were obtained from the Materials Project database (MP-ID: mp-1009582, 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_NiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87575095
_cell_length_b 2.87575095
_cell_length_c 2.87575095
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiC
_chemical_formula_sum 'Ni1 C1'
_cell_volume 16.81662421
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.50000000 0.50000000 0.50000000 1.0
