Basic Information
Formula
MgNi2Sb
MP-ID
mp-30773
Elements
3
Sites
4
Density
7.4571
g/cm³
Volume
58.67
ų
Cell a
4.3615
Å
Cell b
4.3615
Å
Cell c
4.3615
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.01 | 3.5611 | 30.1 | (1,1,1) |
| 41.40 | 2.1807 | 100.0 | (2,1,1) |
| 48.98 | 1.8597 | 14.5 | (2,2,1) |
| 59.99 | 1.5420 | 15.9 | (2,2,0) |
| 66.02 | 1.4150 | 5.9 | (3,1,1) |
| 75.51 | 1.2590 | 31.2 | (3,3,2) |
| 81.00 | 1.1870 | 4.5 | (3,3,1) |
| 89.99 | 1.0904 | 10.1 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.27850
eV/atom
Energy/atom
-4.60843
eV/atom
Energy above Hull
0.0695
eV/atom
Uncorrected Energy
-4.5604
eV/atom
Volume/atom
14.67
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
113.990
GPa
GVRH
41.733
GPa
Young's Modulus E
111.582
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.731
Vickers Hardness Est.
2.476
GPa
Ductility
Brittle
Anisotropy
1.500
Lame λ
86.168
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5000
Homogeneous Poisson ν
0.3370
Debye Temperature
322.8
K
Sound Velocity
2,655.1
m/s
Homogeneity
0.3370
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30773
Reference Citation
The crystal structure and related material properties of MgNi2Sb were obtained from the Materials Project database (MP-ID: mp-30773, 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_MgNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36145725
_cell_length_b 4.36145725
_cell_length_c 4.36145725
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi2Sb
_chemical_formula_sum 'Mg1 Ni2 Sb1'
_cell_volume 58.66510647
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
