Basic Information
Formula
NbCr3
MP-ID
mp-999390
Elements
2
Sites
4
Density
7.7920
g/cm³
Volume
53.04
ų
Cell a
4.2174
Å
Cell b
4.2174
Å
Cell c
4.2174
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.87 | 3.4435 | 6.9 | (1,1,1) |
| 29.96 | 2.9822 | 3.6 | (1,1,0) |
| 42.89 | 2.1087 | 100.0 | (2,1,1) |
| 50.77 | 1.7983 | 3.6 | (2,2,1) |
| 53.20 | 1.7217 | 1.0 | (2,2,2) |
| 62.27 | 1.4911 | 15.1 | (2,2,0) |
| 68.58 | 1.3683 | 1.5 | (3,2,2) |
| 70.63 | 1.3337 | 1.4 | (3,2,1) |
| 78.58 | 1.2175 | 29.1 | (3,3,2) |
| 84.39 | 1.1478 | 1.2 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.12223
eV/atom
Energy/atom
-17.36630
eV/atom
Energy above Hull
0.1222
eV/atom
Uncorrected Energy
-9.6650
eV/atom
Volume/atom
13.26
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0173
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000330
μB/ų
Elastic Properties
KVRH
226.813
GPa
GVRH
84.137
GPa
Young's Modulus E
224.635
GPa
Poisson Ratio ν
0.335
Pugh Ratio K/G
2.696
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.841
Lame λ
170.722
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.850
Family
Binary Alloy
Matrix Element
Cr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999390
Reference Citation
The crystal structure and related material properties of NbCr3 were obtained from the Materials Project database (MP-ID: mp-999390, 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_NbCr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21739273
_cell_length_b 4.21739273
_cell_length_c 4.21739273
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCr3
_chemical_formula_sum 'Nb1 Cr3'
_cell_volume 53.04166375
_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
Cr Cr1 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr2 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.50000000 1.0
