Mg7Ni
传统材料 TRAMP-ID: mp-1016301 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg7Ni
MP-ID
mp-1016301
Elements
2
Sites
8
Density
2.4072
g/cm³
Volume
157.85
ų
Cell a
6.1132
Å
Cell b
6.1132
Å
Cell c
4.8774
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.75 | 5.2941 | 17.7 | (1,0,-1,0) |
| 18.19 | 4.8774 | 3.9 | (0,0,0,1) |
| 24.82 | 3.5871 | 8.9 | (1,0,-1,1) |
| 29.22 | 3.0566 | 2.6 | (2,-1,-1,0) |
| 29.22 | 3.0566 | 1.3 | (1,1,-2,0) |
| 33.86 | 2.6471 | 26.1 | (2,0,-2,0) |
| 34.63 | 2.5900 | 4.6 | (2,-1,-1,1) |
| 36.86 | 2.4387 | 25.5 | (0,0,0,2) |
| 38.70 | 2.3265 | 100.0 | (2,0,-2,1) |
| 40.74 | 2.2150 | 3.7 | (1,0,-1,2) |
| 47.71 | 1.9063 | 1.3 | (2,-1,-1,2) |
| 49.22 | 1.8513 | 5.0 | (3,-1,-2,1) |
| 50.91 | 1.7936 | 15.6 | (2,0,-2,2) |
| 59.78 | 1.5469 | 1.1 | (3,-1,-2,2) |
| 60.59 | 1.5283 | 16.4 | (4,-2,-2,0) |
| 66.50 | 1.4060 | 1.0 | (4,-1,-3,1) |
| 67.62 | 1.3854 | 17.6 | (2,0,-2,3) |
| 71.25 | 1.3235 | 1.7 | (4,0,-4,0) |
| 73.07 | 1.2950 | 18.0 | (4,-2,-2,2) |
| 74.25 | 1.2773 | 12.9 | (4,0,-4,1) |
| 75.32 | 1.2618 | 1.3 | (3,-1,-2,3) |
| 78.43 | 1.2194 | 2.5 | (0,0,0,4) |
| 83.02 | 1.1633 | 1.1 | (4,-4,0,2) |
| 83.02 | 1.1633 | 2.2 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
0.05431
eV/atom
Energy/atom
-2.09487
eV/atom
Energy above Hull
0.1117
eV/atom
Uncorrected Energy
-5.0795
eV/atom
Volume/atom
19.73
ų
c/a Ratio
0.7979
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016301
Reference Citation
The crystal structure and related material properties of Mg7Ni were obtained from the Materials Project database (MP-ID: mp-1016301, 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_Mg7Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11314640
_cell_length_b 6.11314640
_cell_length_c 4.87738131
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000479
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Ni
_chemical_formula_sum 'Mg7 Ni1'
_cell_volume 157.85084607
_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 0.16690935 0.33381869 -0.00000000 1.0
Mg Mg1 1 0.66618131 0.83309065 0.00000000 1.0
Mg Mg2 1 0.16690935 0.83309065 0.00000000 1.0
Mg Mg3 1 0.82536370 0.17463630 0.50000000 1.0
Mg Mg4 1 0.34927161 0.17463630 0.50000000 1.0
Mg Mg5 1 0.82536370 0.65072839 0.50000000 1.0
Mg Mg6 1 0.33333300 0.66666700 0.50000000 1.0
Ni Ni7 1 0.66666700 0.33333300 -0.00000000 1.0
