Mg2Ni
Traditional Materials TRAMP-ID: mp-1077177 · Space group: Fm-3m (#225)
Basic Information
Formula
Mg2Ni
MP-ID
mp-1077177
Elements
2
Sites
3
Density
3.0857
g/cm³
Volume
57.74
ų
Cell a
4.3385
Å
Cell b
4.3385
Å
Cell c
4.3385
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 |
|---|---|---|---|
| 25.14 | 3.5424 | 82.6 | (1,1,1) |
| 29.11 | 3.0678 | 1.9 | (1,1,0) |
| 41.63 | 2.1693 | 100.0 | (2,1,1) |
| 49.26 | 1.8500 | 37.2 | (2,2,1) |
| 60.34 | 1.5339 | 15.6 | (2,2,0) |
| 66.42 | 1.4076 | 14.1 | (3,2,2) |
| 75.98 | 1.2524 | 29.9 | (3,3,2) |
| 81.52 | 1.1808 | 10.1 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.06466
eV/atom
Energy/atom
-2.94903
eV/atom
Energy above Hull
0.2177
eV/atom
Uncorrected Energy
-2.9490
eV/atom
Volume/atom
19.25
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
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.722
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1077177
Reference Citation
The crystal structure and related material properties of Mg2Ni were obtained from the Materials Project database (MP-ID: mp-1077177, 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_Mg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33852295
_cell_length_b 4.33852295
_cell_length_c 4.33852295
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ni
_chemical_formula_sum 'Mg2 Ni1'
_cell_volume 57.74450998
_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 0.75000000 0.75000000 0.75000000 1.0
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
