Basic Information
Formula
Nb3Cr
MP-ID
mp-999439
Elements
2
Sites
4
Density
8.2329
g/cm³
Volume
66.70
ų
Cell a
4.5522
Å
Cell b
4.5522
Å
Cell c
4.5522
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.94 | 3.7169 | 3.7 | (1,1,1) |
| 27.71 | 3.2189 | 1.9 | (1,1,0) |
| 39.60 | 2.2761 | 100.0 | (2,1,1) |
| 46.80 | 1.9411 | 2.0 | (2,2,1) |
| 57.24 | 1.6095 | 16.3 | (2,2,0) |
| 71.84 | 1.3141 | 32.1 | (3,3,2) |
| 85.28 | 1.1381 | 10.1 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.10981
eV/atom
Energy/atom
-22.20908
eV/atom
Energy above Hull
0.1098
eV/atom
Uncorrected Energy
-9.8905
eV/atom
Volume/atom
16.68
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
0.0094
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
KVRH
183.542
GPa
GVRH
23.160
GPa
Young's Modulus E
66.676
GPa
Poisson Ratio ν
0.439
Pugh Ratio K/G
7.925
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
5.055
Lame λ
168.102
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.858
Family
Binary Alloy
Matrix Element
Nb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999439
Reference Citation
The crystal structure and related material properties of Nb3Cr were obtained from the Materials Project database (MP-ID: mp-999439, 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_Nb3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55220496
_cell_length_b 4.55220496
_cell_length_c 4.55220496
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Cr
_chemical_formula_sum 'Nb3 Cr1'
_cell_volume 66.70377710
_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 0.75000000 0.75000000 0.75000000 1.0
Nb Nb1 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
