MgNi
Traditional Materials TRAMP-ID: mp-978288 · Space group: R-3m (#166)
Basic Information
Formula
MgNi
MP-ID
mp-978288
Elements
2
Sites
6
Density
4.8395
g/cm³
Volume
85.44
ų
Cell a
4.9257
Å
Cell b
4.9257
Å
Cell c
4.9256
Å
α Angle
60.49
°
β Angle
60.49
°
γ Angle
60.49
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 21.97 | 4.0464 | 15.5 | (0,1,0) |
| 21.97 | 4.0464 | 15.5 | (1,0,0) |
| 21.97 | 4.0464 | 15.5 | (0,0,1) |
| 22.19 | 4.0070 | 100.0 | (1,1,1) |
| 25.48 | 3.4957 | 4.8 | (1,1,0) |
| 25.48 | 3.4956 | 4.8 | (0,1,1) |
| 25.48 | 3.4956 | 4.8 | (1,0,1) |
| 36.48 | 2.4627 | 11.9 | (1,2,1) |
| 36.48 | 2.4627 | 11.9 | (2,1,1) |
| 36.49 | 2.4627 | 11.9 | (1,1,2) |
| 42.75 | 2.1151 | 39.4 | (1,1,-1) |
| 42.75 | 2.1150 | 39.3 | (1,-1,-1) |
| 42.75 | 2.1150 | 39.3 | (1,-1,1) |
| 42.87 | 2.1094 | 13.8 | (1,2,0) |
| 42.87 | 2.1094 | 13.8 | (2,1,0) |
| 42.87 | 2.1094 | 13.8 | (0,2,1) |
| 42.87 | 2.1094 | 13.8 | (2,0,1) |
| 42.87 | 2.1093 | 13.8 | (0,1,2) |
| 42.87 | 2.1093 | 13.8 | (1,0,2) |
| 43.11 | 2.0982 | 15.8 | (2,2,1) |
| 43.12 | 2.0981 | 15.8 | (1,2,2) |
| 43.12 | 2.0981 | 15.8 | (2,1,2) |
| 44.80 | 2.0232 | 40.1 | (0,2,0) |
| 44.80 | 2.0232 | 40.1 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.12346
eV/atom
Energy/atom
-3.82876
eV/atom
Energy above Hull
0.0583
eV/atom
Uncorrected Energy
-8.1431
eV/atom
Volume/atom
14.24
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.750
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978288
Reference Citation
The crystal structure and related material properties of MgNi were obtained from the Materials Project database (MP-ID: mp-978288, 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_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92572944
_cell_length_b 4.92573278
_cell_length_c 4.92563775
_cell_angle_alpha 60.48728872
_cell_angle_beta 60.48733488
_cell_angle_gamma 60.48589902
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi
_chemical_formula_sum 'Mg3 Ni3'
_cell_volume 85.43612260
_cell_formula_units_Z 3
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 -0.00000001 -0.00000002 -0.00000001 1.0
Mg Mg1 1 0.38056646 0.38056662 0.38056148 1.0
Mg Mg2 1 0.61943356 0.61943337 0.61943846 1.0
Ni Ni3 1 -0.00000002 0.49999996 0.00000006 1.0
Ni Ni4 1 -0.00000003 0.00000002 0.50000006 1.0
Ni Ni5 1 0.50000003 0.00000005 -0.00000005 1.0
