Basic Information
Formula
NbC
MP-ID
mp-999377
Elements
2
Sites
4
Density
7.2449
g/cm³
Volume
48.09
ų
Cell a
3.1542
Å
Cell b
3.1542
Å
Cell c
5.5820
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.07 | 2.7910 | 34.3 | (0,0,0,2) |
| 32.79 | 2.7316 | 36.7 | (1,-1,0,0) |
| 32.79 | 2.7316 | 73.3 | (1,0,-1,0) |
| 36.63 | 2.4536 | 1.1 | (1,0,-1,1) |
| 46.52 | 1.9522 | 100.0 | (1,0,-1,2) |
| 58.53 | 1.5771 | 17.7 | (2,-1,-1,0) |
| 58.53 | 1.5771 | 8.9 | (1,1,-2,0) |
| 67.07 | 1.3955 | 5.8 | (0,0,0,4) |
| 68.31 | 1.3731 | 15.6 | (2,-1,-1,2) |
| 68.31 | 1.3731 | 7.8 | (1,1,-2,2) |
| 68.73 | 1.3658 | 4.2 | (2,-2,0,0) |
| 68.73 | 1.3658 | 8.4 | (2,0,-2,0) |
| 76.68 | 1.2427 | 6.1 | (1,-1,0,4) |
| 76.68 | 1.2427 | 12.2 | (1,0,-1,4) |
| 77.87 | 1.2268 | 6.9 | (2,-2,0,2) |
| 77.87 | 1.2268 | 13.7 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.15548
eV/atom
Energy/atom
-17.49613
eV/atom
Energy above Hull
0.4102
eV/atom
Uncorrected Energy
-9.7540
eV/atom
Volume/atom
12.02
ų
c/a Ratio
1.7697
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
273.377
GPa
GVRH
151.933
GPa
Young's Modulus E
384.558
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.799
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.251
Lame λ
172.088
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-999377
Reference Citation
The crystal structure and related material properties of NbC were obtained from the Materials Project database (MP-ID: mp-999377, 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 3.15417639
_cell_length_b 3.15417639
_cell_length_c 5.58203300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000828
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbC
_chemical_formula_sum 'Nb2 C2'
_cell_volume 48.09444856
_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 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
C C2 1 0.33333300 0.66666700 0.25000000 1.0
C C3 1 0.66666700 0.33333300 0.75000000 1.0
