NbC
传统材料 TRAMP-ID: mp-1094093 · Space group: P6_3/mmc (#194)
Basic Information
Formula
NbC
MP-ID
mp-1094093
Elements
2
Sites
4
Density
7.6231
g/cm³
Volume
45.71
ų
Cell a
3.1362
Å
Cell b
3.1362
Å
Cell c
5.3662
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 |
|---|---|---|---|
| 32.98 | 2.7160 | 13.8 | (1,0,-1,0) |
| 33.40 | 2.6831 | 23.4 | (0,0,0,2) |
| 37.10 | 2.4233 | 100.0 | (1,0,-1,1) |
| 47.64 | 1.9088 | 22.9 | (1,0,-1,2) |
| 58.90 | 1.5681 | 6.6 | (1,1,-2,0) |
| 58.90 | 1.5681 | 13.2 | (2,-1,-1,0) |
| 62.14 | 1.4939 | 21.3 | (1,0,-1,3) |
| 69.18 | 1.3580 | 1.8 | (2,0,-2,0) |
| 69.42 | 1.3538 | 5.7 | (1,1,-2,2) |
| 69.42 | 1.3538 | 11.3 | (2,-1,-1,2) |
| 70.15 | 1.3416 | 3.8 | (0,0,0,4) |
| 71.69 | 1.3165 | 9.2 | (2,0,-2,1) |
| 71.69 | 1.3165 | 4.6 | (2,-2,0,1) |
| 79.03 | 1.2117 | 3.1 | (2,0,-2,2) |
| 79.03 | 1.2117 | 1.6 | (2,-2,0,2) |
| 79.72 | 1.2028 | 2.4 | (1,0,-1,4) |
Energy Properties
Formation Energy/atom
-0.41999
eV/atom
Energy/atom
-17.76064
eV/atom
Energy above Hull
0.1457
eV/atom
Uncorrected Energy
-10.0185
eV/atom
Volume/atom
11.43
ų
c/a Ratio
1.7111
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
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
0.737
Family
Binary Alloy
Matrix Element
Nb · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094093
Reference Citation
The crystal structure and related material properties of NbC were obtained from the Materials Project database (MP-ID: mp-1094093, 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 3.13617369
_cell_length_b 3.13617369
_cell_length_c 5.36618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999352
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbC
_chemical_formula_sum 'Nb2 C2'
_cell_volume 45.70844376
_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 0.33333300 0.66666700 0.25000000 1.0
Nb Nb1 1 0.66666700 0.33333300 0.75000000 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
C C3 1 0.00000000 0.00000000 0.00000000 1.0
