Basic Information
Formula
NbNi3
MP-ID
mp-999188
Elements
2
Sites
4
Density
8.8505
g/cm³
Volume
50.47
ų
Cell a
3.6955
Å
Cell b
3.6955
Å
Cell c
3.6955
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.08 | 3.6955 | 3.8 | (1,0,0) |
| 34.32 | 2.6131 | 2.9 | (1,1,0) |
| 42.36 | 2.1336 | 100.0 | (1,1,1) |
| 49.32 | 1.8477 | 47.2 | (2,0,0) |
| 55.61 | 1.6527 | 1.6 | (2,1,0) |
| 61.46 | 1.5087 | 1.2 | (2,1,1) |
| 72.32 | 1.3066 | 27.9 | (2,2,0) |
| 87.56 | 1.1142 | 33.2 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.13036
eV/atom
Energy/atom
-6.99078
eV/atom
Energy above Hull
0.1623
eV/atom
Uncorrected Energy
-6.9908
eV/atom
Volume/atom
12.62
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
0.6324
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.012530
μB/ų
Elastic Properties
KVRH
198.862
GPa
GVRH
31.581
GPa
Young's Modulus E
89.980
GPa
Poisson Ratio ν
0.425
Pugh Ratio K/G
6.297
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.018
Lame λ
177.808
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.823
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999188
Reference Citation
The crystal structure and related material properties of NbNi3 were obtained from the Materials Project database (MP-ID: mp-999188, 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_NbNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69547700
_cell_length_b 3.69547700
_cell_length_c 3.69547700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNi3
_chemical_formula_sum 'Nb1 Ni3'
_cell_volume 50.46746738
_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
Ni Ni1 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1.0
