Mg6MnNi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022985 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6MnNi
MP-ID
mp-1022985
Elements
3
Sites
16
Density
2.8561
g/cm³
Volume
301.71
ų
Cell a
4.7888
Å
Cell b
6.0474
Å
Cell c
10.4181
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 |
|---|---|---|---|
| 17.02 | 5.2091 | 21.5 | (0,0,2) |
| 18.53 | 4.7888 | 14.6 | (1,0,0) |
| 25.26 | 3.5254 | 11.4 | (1,0,2) |
| 29.54 | 3.0237 | 4.7 | (0,2,0) |
| 34.29 | 2.6151 | 28.9 | (0,2,2) |
| 34.43 | 2.6045 | 14.0 | (0,0,4) |
| 35.10 | 2.5567 | 5.8 | (1,2,0) |
| 37.56 | 2.3944 | 37.3 | (2,0,0) |
| 39.25 | 2.2952 | 100.0 | (1,2,2) |
| 39.38 | 2.2880 | 49.6 | (1,0,4) |
| 41.51 | 2.1756 | 4.3 | (2,0,2) |
| 45.99 | 1.9734 | 1.7 | (0,2,4) |
| 48.50 | 1.8771 | 2.2 | (2,2,0) |
| 49.99 | 1.8245 | 5.6 | (1,2,4) |
| 51.77 | 1.7660 | 16.8 | (2,2,2) |
| 51.87 | 1.7627 | 8.2 | (2,0,4) |
| 56.36 | 1.6324 | 1.5 | (1,0,6) |
| 60.83 | 1.5228 | 1.3 | (2,2,4) |
| 61.32 | 1.5119 | 8.1 | (0,4,0) |
| 61.59 | 1.5058 | 15.8 | (0,2,6) |
| 64.14 | 1.4519 | 1.0 | (0,4,2) |
| 64.92 | 1.4364 | 1.8 | (1,2,6) |
| 67.40 | 1.3895 | 1.2 | (1,4,2) |
| 68.92 | 1.3625 | 17.0 | (3,2,2) |
Energy Properties
Formation Energy/atom
0.14055
eV/atom
Energy/atom
-2.95007
eV/atom
Energy above Hull
0.1979
eV/atom
Uncorrected Energy
-2.9501
eV/atom
Volume/atom
18.86
ų
c/a Ratio
2.1755
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.6926
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.025500
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
1.9189
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.881%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2029
smaller = more stable mixing
VEC
3.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.697
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-1022985
Reference Citation
The crystal structure and related material properties of Mg6MnNi were obtained from the Materials Project database (MP-ID: mp-1022985, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg6MnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78878200
_cell_length_b 6.04740800
_cell_length_c 10.41813100
_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 301.70614186
_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 0.50000000 0.74863200 0.08351800 1.0
Mg Mg1 1 0.50000000 0.25136800 0.08351800 1.0
Mg Mg2 1 0.00000000 0.74516700 0.91085700 1.0
Mg Mg3 1 0.00000000 0.25483300 0.91085700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.17111100 1.0
Mg Mg5 1 0.00000000 0.50000000 0.67432300 1.0
Mg Mg6 1 0.50000000 0.24863200 0.58351800 1.0
Mg Mg7 1 0.50000000 0.75136800 0.58351800 1.0
Mg Mg8 1 0.00000000 0.24516700 0.41085700 1.0
Mg Mg9 1 0.00000000 0.75483300 0.41085700 1.0
Mg Mg10 1 0.00000000 0.00000000 0.67111100 1.0
Mg Mg11 1 0.00000000 0.00000000 0.17432300 1.0
Mn Mn12 1 0.50000000 0.50000000 0.33278200 1.0
Mn Mn13 1 0.50000000 0.00000000 0.83278200 1.0
Ni Ni14 1 0.50000000 0.50000000 0.83303800 1.0
Ni Ni15 1 0.50000000 0.00000000 0.33303800 1.0
