Basic Information
Formula
Nb3Ni
MP-ID
mp-999396
Elements
2
Sites
4
Density
8.5062
g/cm³
Volume
65.87
ų
Cell a
4.5331
Å
Cell b
4.5331
Å
Cell c
4.5331
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 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.04 | 3.7013 | 1.9 | (1,1,1) |
| 39.77 | 2.2666 | 100.0 | (2,1,1) |
| 57.50 | 1.6027 | 16.4 | (2,2,0) |
| 72.19 | 1.3086 | 32.3 | (3,1,0) |
| 85.73 | 1.1333 | 10.2 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.03278
eV/atom
Energy/atom
-8.98824
eV/atom
Energy above Hull
0.1445
eV/atom
Uncorrected Energy
-8.9882
eV/atom
Volume/atom
16.47
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
0.0072
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
KVRH
174.363
GPa
GVRH
66.041
GPa
Young's Modulus E
175.914
GPa
Poisson Ratio ν
0.332
Pugh Ratio K/G
2.640
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.209
Lame λ
130.336
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
0.835
Family
Binary Alloy
Matrix Element
Nb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999396
Reference Citation
The crystal structure and related material properties of Nb3Ni were obtained from the Materials Project database (MP-ID: mp-999396, 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_Nb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53310884
_cell_length_b 4.53310884
_cell_length_c 4.53310884
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Ni
_chemical_formula_sum 'Nb3 Ni1'
_cell_volume 65.86784301
_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 0.50000000 0.50000000 0.50000000 1.0
Nb Nb1 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb2 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
