MgNi2
Traditional Materials TRAMP-ID: mp-1061691 · Space group: I4/mmm (#139)
Basic Information
Formula
MgNi2
MP-ID
mp-1061691
Elements
2
Sites
3
Density
6.1171
g/cm³
Volume
38.46
ų
Cell a
5.2053
Å
Cell b
5.2053
Å
Cell c
5.2053
Å
α Angle
148.46
°
β Angle
148.46
°
γ Angle
45.20
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.46 | 4.8056 | 28.2 | (1,1,-1) |
| 33.00 | 2.7140 | 8.7 | (1,0,0) |
| 42.63 | 2.1206 | 100.0 | (2,1,-1) |
| 45.33 | 2.0005 | 43.1 | (0,0,1) |
| 49.34 | 1.8469 | 8.1 | (1,1,0) |
| 57.54 | 1.6019 | 8.6 | (3,3,-3) |
| 58.01 | 1.5900 | 8.9 | (3,2,-2) |
| 66.05 | 1.4146 | 12.9 | (1,-1,1) |
| 69.24 | 1.3570 | 2.7 | (2,0,0) |
| 75.84 | 1.2544 | 1.3 | (1,0,1) |
| 76.13 | 1.2504 | 14.1 | (3,3,-2) |
| 79.84 | 1.2014 | 1.2 | (4,4,-4) |
| 81.86 | 1.1768 | 25.8 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.03151
eV/atom
Energy/atom
-4.42842
eV/atom
Energy above Hull
0.1790
eV/atom
Uncorrected Energy
-4.4284
eV/atom
Volume/atom
12.82
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
0.0081
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000210
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 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
0.748
Family
Ni-based Alloy
Matrix Element
Ni · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1061691
Reference Citation
The crystal structure and related material properties of MgNi2 were obtained from the Materials Project database (MP-ID: mp-1061691, 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_MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20532520
_cell_length_b 5.20532520
_cell_length_c 5.20532520
_cell_angle_alpha 148.46271096
_cell_angle_beta 148.46271096
_cell_angle_gamma 45.20277309
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi2
_chemical_formula_sum 'Mg1 Ni2'
_cell_volume 38.46365197
_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 0.32203200 0.32203200 0.00000000 1.0
Ni Ni2 1 0.67796800 0.67796800 0.00000000 1.0
