Basic Information
Formula
NbC
MP-ID
mp-1009458
Elements
2
Sites
2
Density
6.0673
g/cm³
Volume
28.71
ų
Cell a
3.4372
Å
Cell b
3.4372
Å
Cell c
3.4372
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 |
|---|---|---|---|
| 31.89 | 2.8065 | 100.0 | (1,1,1) |
| 36.99 | 2.4305 | 39.0 | (1,1,0) |
| 53.30 | 1.7186 | 39.7 | (2,1,1) |
| 63.47 | 1.4656 | 39.1 | (2,2,1) |
| 66.65 | 1.4032 | 9.3 | (2,2,2) |
| 78.75 | 1.2152 | 6.0 | (2,2,0) |
| 87.47 | 1.1152 | 16.1 | (3,2,2) |
Energy Properties
Formation Energy/atom
0.02739
eV/atom
Energy/atom
-17.31327
eV/atom
Energy above Hull
0.5930
eV/atom
Uncorrected Energy
-9.5712
eV/atom
Volume/atom
14.36
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
0.000030
μB/ų
Elastic Properties
KVRH
206.433
GPa
GVRH
63.060
GPa
Young's Modulus E
171.697
GPa
Poisson Ratio ν
0.361
Pugh Ratio K/G
3.274
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.035
Lame λ
164.393
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Binary Alloy
Matrix Element
Nb · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009458
Reference Citation
The crystal structure and related material properties of NbC were obtained from the Materials Project database (MP-ID: mp-1009458, 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_NbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43720647
_cell_length_b 3.43720647
_cell_length_c 3.43720647
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbC
_chemical_formula_sum 'Nb1 C1'
_cell_volume 28.71453993
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.25000000 0.25000000 0.25000000 1.0
