Ni3Sb
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-976847 · Space group: Pm-3m (#221)
Basic Information
Formula
Ni3Sb
MP-ID
mp-976847
Elements
2
Sites
4
Density
9.8317
g/cm³
Volume
50.30
ų
Cell a
3.6912
Å
Cell b
3.6911
Å
Cell c
3.6921
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.10 | 3.6921 | 13.8 | (0,0,1) |
| 24.11 | 3.6912 | 13.7 | (1,0,0) |
| 24.11 | 3.6911 | 13.7 | (0,1,0) |
| 34.35 | 2.6104 | 5.6 | (1,0,-1) |
| 34.35 | 2.6104 | 5.6 | (1,0,1) |
| 34.35 | 2.6104 | 5.6 | (0,1,-1) |
| 34.35 | 2.6104 | 5.6 | (0,1,1) |
| 34.36 | 2.6101 | 11.1 | (1,1,0) |
| 42.41 | 2.1313 | 100.0 | (1,1,-1) |
| 42.41 | 2.1313 | 100.0 | (1,-1,1) |
| 42.41 | 2.1313 | 100.0 | (1,-1,-1) |
| 42.41 | 2.1313 | 100.0 | (1,1,1) |
| 49.37 | 1.8461 | 63.0 | (0,0,2) |
| 49.38 | 1.8456 | 63.0 | (2,0,0) |
| 49.38 | 1.8456 | 63.0 | (0,2,0) |
| 55.67 | 1.6511 | 1.5 | (1,0,-2) |
| 55.67 | 1.6511 | 1.5 | (1,0,2) |
| 55.67 | 1.6511 | 1.5 | (0,1,-2) |
| 55.67 | 1.6511 | 1.5 | (0,1,2) |
| 55.68 | 1.6508 | 1.5 | (2,0,-1) |
| 55.68 | 1.6508 | 1.5 | (2,0,1) |
| 55.68 | 1.6508 | 1.5 | (0,2,-1) |
| 55.68 | 1.6508 | 1.5 | (0,2,1) |
| 55.68 | 1.6508 | 2.9 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.08221
eV/atom
Energy/atom
-15.49508
eV/atom
Energy above Hull
0.0449
eV/atom
Uncorrected Energy
-15.4951
eV/atom
Volume/atom
12.58
ų
c/a Ratio
1.0003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0117
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000230
μB/ų
Elastic Properties
KVRH
164.639
GPa
GVRH
57.890
GPa
Young's Modulus E
155.450
GPa
Poisson Ratio ν
0.343
Pugh Ratio K/G
2.844
Vickers Hardness Est.
3.325
GPa
Ductility
Brittle
Anisotropy
0.037
Lame λ
126.046
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.856
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0370
Homogeneous Poisson ν
0.3430
Debye Temperature
348.8
K
Sound Velocity
2,725.5
m/s
Homogeneity
0.3430
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976847
Reference Citation
The crystal structure and related material properties of Ni3Sb were obtained from the Materials Project database (MP-ID: mp-976847, 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_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69118709
_cell_length_b 3.69114216
_cell_length_c 3.69212079
_cell_angle_alpha 90.00006239
_cell_angle_beta 90.00003135
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sb
_chemical_formula_sum 'Ni3 Sb1'
_cell_volume 50.30402442
_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
Ni Ni0 1 0.99999800 0.49999800 0.49999808 1.0
Ni Ni1 1 0.49999800 0.99999900 0.49999842 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000084 1.0
Sb Sb3 1 0.99999900 0.99999800 0.99999766 1.0
