Basic Information
Formula
Mg6MnNi
MP-ID
mp-1023027
Elements
3
Sites
16
Density
2.8452
g/cm³
Volume
302.86
ų
Cell a
4.7982
Å
Cell b
6.0317
Å
Cell c
10.4647
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 |
|---|---|---|---|
| 16.95 | 5.2323 | 12.7 | (0,0,2) |
| 16.97 | 5.2258 | 38.1 | (0,1,1) |
| 25.18 | 3.5364 | 7.1 | (1,0,2) |
| 25.20 | 3.5344 | 2.8 | (1,1,1) |
| 29.58 | 3.0196 | 1.2 | (0,1,3) |
| 29.62 | 3.0158 | 5.2 | (0,2,0) |
| 34.28 | 2.6162 | 9.6 | (0,0,4) |
| 34.32 | 2.6129 | 28.9 | (0,2,2) |
| 35.11 | 2.5557 | 11.3 | (1,1,3) |
| 37.49 | 2.3991 | 40.6 | (2,0,0) |
| 39.22 | 2.2969 | 54.9 | (1,0,4) |
| 39.26 | 2.2947 | 100.0 | (1,2,2) |
| 41.40 | 2.1808 | 2.5 | (2,0,2) |
| 41.41 | 2.1803 | 7.6 | (2,1,1) |
| 45.97 | 1.9744 | 1.6 | (0,3,1) |
| 48.49 | 1.8775 | 2.4 | (2,2,0) |
| 49.88 | 1.8281 | 5.6 | (1,1,5) |
| 49.91 | 1.8273 | 5.9 | (1,2,4) |
| 49.95 | 1.8259 | 1.8 | (1,3,1) |
| 51.70 | 1.7682 | 5.6 | (2,0,4) |
| 51.73 | 1.7672 | 16.9 | (2,2,2) |
| 52.54 | 1.7419 | 1.0 | (0,3,3) |
| 56.11 | 1.6392 | 1.6 | (1,0,6) |
| 56.18 | 1.6374 | 2.8 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.13445
eV/atom
Energy/atom
-2.95617
eV/atom
Energy above Hull
0.1918
eV/atom
Uncorrected Energy
-2.9562
eV/atom
Volume/atom
18.93
ų
c/a Ratio
2.1809
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.8486
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.025910
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
0.701
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-1023027
Reference Citation
The crystal structure and related material properties of Mg6MnNi were obtained from the Materials Project database (MP-ID: mp-1023027, 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_Mg6MnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79823200
_cell_length_b 6.03165400
_cell_length_c 10.46464900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6MnNi
_chemical_formula_sum 'Mg12 Mn2 Ni2'
_cell_volume 302.86028695
_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 0.26347400 0.08832400 1.0
Mg Mg1 1 0.00000000 0.73652600 0.08832400 1.0
Mg Mg2 1 0.00000000 0.00000000 0.33485200 1.0
Mg Mg3 1 0.50000000 0.74124400 0.40995500 1.0
Mg Mg4 1 0.50000000 0.25875600 0.40995500 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16416700 1.0
Mg Mg6 1 0.00000000 0.76347400 0.58832400 1.0
Mg Mg7 1 0.00000000 0.23652600 0.58832400 1.0
Mg Mg8 1 0.00000000 0.50000000 0.83485200 1.0
Mg Mg9 1 0.50000000 0.24124400 0.90995500 1.0
Mg Mg10 1 0.50000000 0.75875600 0.90995500 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66416700 1.0
Mn Mn12 1 0.00000000 0.50000000 0.32337400 1.0
Mn Mn13 1 0.00000000 0.00000000 0.82337400 1.0
Ni Ni14 1 0.50000000 0.50000000 0.18104800 1.0
Ni Ni15 1 0.50000000 0.00000000 0.68104800 1.0
