Basic Information
Formula
MgNi
MP-ID
mp-1018140
Elements
2
Sites
2
Density
5.0476
g/cm³
Volume
27.30
ų
Cell a
2.9559
Å
Cell b
2.9559
Å
Cell c
3.1251
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.56 | 3.1251 | 13.8 | (0,0,1) |
| 30.24 | 2.9559 | 23.9 | (1,0,0) |
| 42.08 | 2.1475 | 100.0 | (1,0,1) |
| 43.29 | 2.0901 | 45.9 | (1,1,0) |
| 52.68 | 1.7374 | 9.3 | (1,1,1) |
| 59.12 | 1.5626 | 8.6 | (0,0,2) |
| 62.88 | 1.4779 | 14.0 | (2,0,0) |
| 67.84 | 1.3814 | 4.0 | (1,0,2) |
| 70.48 | 1.3361 | 3.5 | (2,0,1) |
| 71.35 | 1.3219 | 3.4 | (2,1,0) |
| 76.05 | 1.2515 | 15.3 | (1,1,2) |
| 78.58 | 1.2175 | 27.9 | (2,1,1) |
Energy Properties
Formation Energy/atom
-0.13609
eV/atom
Energy/atom
-3.84139
eV/atom
Energy above Hull
0.0457
eV/atom
Uncorrected Energy
-8.1529
eV/atom
Volume/atom
13.65
ų
c/a Ratio
1.0573
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
KVRH
88.250
GPa
GVRH
39.279
GPa
Young's Modulus E
102.613
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.247
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
4.348
Lame λ
62.064
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.759
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018140
Reference Citation
The crystal structure and related material properties of MgNi were obtained from the Materials Project database (MP-ID: mp-1018140, 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 2.95585809
_cell_length_b 2.95585809
_cell_length_c 3.12512387
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi
_chemical_formula_sum 'Mg1 Ni1'
_cell_volume 27.30451054
_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 0.50000000 0.50000000 0.50000000 1.0
