Basic Information
Formula
Mg6ZnNi
MP-ID
mp-1022676
Elements
3
Sites
16
Density
2.9309
g/cm³
Volume
305.87
ų
Cell a
4.8323
Å
Cell b
6.0570
Å
Cell c
10.4503
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.92 | 5.2404 | 38.2 | (0,1,1) |
| 16.97 | 5.2252 | 8.6 | (0,0,2) |
| 25.07 | 3.5525 | 6.7 | (1,1,1) |
| 25.10 | 3.5477 | 12.0 | (1,0,2) |
| 29.49 | 3.0285 | 6.2 | (0,2,0) |
| 34.22 | 2.6202 | 21.8 | (0,2,2) |
| 34.32 | 2.6126 | 13.7 | (0,0,4) |
| 35.04 | 2.5608 | 15.0 | (1,1,3) |
| 37.21 | 2.4161 | 37.8 | (2,0,0) |
| 39.11 | 2.3034 | 100.0 | (1,2,2) |
| 39.20 | 2.2982 | 45.5 | (1,0,4) |
| 41.14 | 2.1942 | 8.2 | (2,1,1) |
| 41.16 | 2.1930 | 1.8 | (2,0,2) |
| 45.77 | 1.9824 | 2.0 | (0,3,1) |
| 45.93 | 1.9758 | 2.3 | (0,1,5) |
| 48.18 | 1.8887 | 3.1 | (2,2,0) |
| 49.71 | 1.8340 | 2.5 | (1,3,1) |
| 49.81 | 1.8308 | 5.6 | (1,2,4) |
| 49.86 | 1.8288 | 2.3 | (1,1,5) |
| 51.45 | 1.7762 | 13.0 | (2,2,2) |
| 51.52 | 1.7739 | 8.2 | (2,0,4) |
| 52.54 | 1.7417 | 1.3 | (0,0,6) |
| 55.98 | 1.6428 | 4.0 | (1,3,3) |
| 60.40 | 1.5325 | 1.7 | (2,3,1) |
Energy Properties
Formation Energy/atom
0.03309
eV/atom
Energy/atom
-2.06975
eV/atom
Energy above Hull
0.1170
eV/atom
Uncorrected Energy
-2.0698
eV/atom
Volume/atom
19.12
ų
c/a Ratio
2.1626
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.751
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022676
Reference Citation
The crystal structure and related material properties of Mg6ZnNi were obtained from the Materials Project database (MP-ID: mp-1022676, 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_Mg6ZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83225500
_cell_length_b 6.05703800
_cell_length_c 10.45033500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6ZnNi
_chemical_formula_sum 'Mg12 Zn2 Ni2'
_cell_volume 305.87244525
_cell_formula_units_Z 2
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 0.26372600 0.09182400 1.0
Mg Mg1 1 0.00000000 0.73627400 0.09182400 1.0
Mg Mg2 1 0.00000000 0.50000000 0.83386000 1.0
Mg Mg3 1 0.50000000 0.24360200 0.91140400 1.0
Mg Mg4 1 0.50000000 0.75639800 0.91140400 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66560500 1.0
Mg Mg6 1 0.00000000 0.76372600 0.59182400 1.0
Mg Mg7 1 0.00000000 0.23627400 0.59182400 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33386000 1.0
Mg Mg9 1 0.50000000 0.74360200 0.41140400 1.0
Mg Mg10 1 0.50000000 0.25639800 0.41140400 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16560500 1.0
Zn Zn12 1 0.00000000 0.50000000 0.32901900 1.0
Zn Zn13 1 0.00000000 0.00000000 0.82901900 1.0
Ni Ni14 1 0.50000000 0.50000000 0.16506000 1.0
Ni Ni15 1 0.50000000 0.00000000 0.66506000 1.0
