Basic Information
Formula
NbC
MP-ID
mp-999388
Elements
2
Sites
4
Density
6.5240
g/cm³
Volume
53.41
ų
Cell a
3.7142
Å
Cell b
3.7142
Å
Cell c
4.4703
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.73 | 3.2166 | 47.3 | (1,0,-1,0) |
| 34.35 | 2.6110 | 100.0 | (1,0,-1,1) |
| 40.35 | 2.2352 | 21.8 | (0,0,0,2) |
| 49.05 | 1.8571 | 36.1 | (2,-1,-1,0) |
| 49.67 | 1.8355 | 17.4 | (1,0,-1,2) |
| 57.28 | 1.6083 | 3.7 | (2,0,-2,0) |
| 57.28 | 1.6083 | 1.8 | (2,-2,0,0) |
| 61.25 | 1.5134 | 12.7 | (2,0,-2,1) |
| 61.25 | 1.5134 | 6.4 | (2,-2,0,1) |
| 65.33 | 1.4284 | 29.2 | (2,-1,-1,2) |
| 69.52 | 1.3521 | 13.0 | (1,0,-1,3) |
| 72.39 | 1.3055 | 5.3 | (2,0,-2,2) |
| 78.71 | 1.2158 | 2.8 | (3,-1,-2,0) |
| 78.71 | 1.2158 | 1.4 | (3,-2,-1,0) |
| 82.16 | 1.1732 | 16.3 | (3,-1,-2,1) |
| 87.23 | 1.1176 | 2.2 | (0,0,0,4) |
| 89.70 | 1.0931 | 6.7 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.39708
eV/atom
Energy/atom
-17.73774
eV/atom
Energy above Hull
0.1686
eV/atom
Uncorrected Energy
-9.9956
eV/atom
Volume/atom
13.35
ų
c/a Ratio
1.2036
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
0.000020
μB/ų
Elastic Properties
KVRH
236.476
GPa
GVRH
97.351
GPa
Young's Modulus E
256.812
GPa
Poisson Ratio ν
0.319
Pugh Ratio K/G
2.429
Vickers Hardness Est.
7.309
GPa
Ductility
Brittle
Anisotropy
2.205
Lame λ
171.575
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.2050
Homogeneous Poisson ν
0.3190
Debye Temperature
542.7
K
Sound Velocity
4,325.3
m/s
Homogeneity
0.3190
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999388
Reference Citation
The crystal structure and related material properties of NbC were obtained from the Materials Project database (MP-ID: mp-999388, 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 3.71423177
_cell_length_b 3.71423177
_cell_length_c 4.47034000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999587
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbC
_chemical_formula_sum 'Nb2 C2'
_cell_volume 53.40835549
_cell_formula_units_Z 2
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 0.66666700 0.33333300 0.75000000 1.0
Nb Nb1 1 0.33333300 0.66666700 0.25000000 1.0
C C2 1 0.66666700 0.33333300 0.25000000 1.0
C C3 1 0.33333300 0.66666700 0.75000000 1.0
