Mg6AlFeO8
High-Entropy Materials HEAMP-ID: mp-1033183 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6AlFeO8
MP-ID
mp-1033183
Elements
4
Sites
16
Density
3.8072
g/cm³
Volume
155.55
ų
Cell a
8.6378
Å
Cell b
4.2437
Å
Cell c
4.2437
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 10.24 | 8.6378 | 20.3 | (1,0,0) |
| 20.56 | 4.3189 | 3.8 | (2,0,0) |
| 20.93 | 4.2437 | 5.0 | (0,1,0) |
| 23.36 | 3.8088 | 3.8 | (1,1,0) |
| 29.51 | 3.0270 | 4.0 | (2,1,0) |
| 29.77 | 3.0007 | 2.5 | (0,1,1) |
| 31.56 | 2.8346 | 4.1 | (1,1,1) |
| 36.46 | 2.4643 | 28.8 | (2,1,1) |
| 37.76 | 2.3826 | 7.1 | (3,1,0) |
| 41.83 | 2.1594 | 50.2 | (4,0,0) |
| 42.61 | 2.1218 | 100.0 | (0,2,0) |
| 43.56 | 2.0776 | 1.9 | (3,1,1) |
| 43.94 | 2.0606 | 2.0 | (1,2,0) |
| 47.23 | 1.9246 | 1.4 | (4,1,0) |
| 47.76 | 1.9044 | 1.4 | (2,2,0) |
| 47.93 | 1.8978 | 1.0 | (0,2,1) |
| 49.15 | 1.8536 | 1.0 | (1,2,1) |
| 52.68 | 1.7375 | 1.4 | (2,2,1) |
| 58.22 | 1.5846 | 3.1 | (3,2,1) |
| 61.24 | 1.5135 | 55.5 | (4,2,0) |
| 61.84 | 1.5004 | 28.2 | (0,2,2) |
| 72.87 | 1.2980 | 6.6 | (6,1,1) |
| 73.96 | 1.2815 | 10.6 | (2,3,1) |
| 77.46 | 1.2322 | 25.0 | (4,2,2) |
Energy Properties
Formation Energy/atom
-2.66321
eV/atom
Energy/atom
-6.51209
eV/atom
Energy above Hull
0.2554
eV/atom
Uncorrected Energy
-6.0276
eV/atom
Volume/atom
9.72
ų
c/a Ratio
0.4913
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.1917
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.020520
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
13.3783
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.521%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0222
smaller = more stable mixing
VEC
3.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.359
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1033183
Reference Citation
The crystal structure and related material properties of Mg6AlFeO8 were obtained from the Materials Project database (MP-ID: mp-1033183, 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_Mg6AlFeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63775457
_cell_length_b 4.24366391
_cell_length_c 4.24366391
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6AlFeO8
_chemical_formula_sum 'Mg6 Al1 Fe1 O8'
_cell_volume 155.55458717
_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 0.50000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.24575577 0.00000000 0.50000000 1.0
Mg Mg3 1 0.75424423 0.00000000 0.50000000 1.0
Mg Mg4 1 0.24575577 0.50000000 0.00000000 1.0
Mg Mg5 1 0.75424423 0.50000000 0.00000000 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.22367354 0.00000000 0.00000000 1.0
O O9 1 0.77632646 0.00000000 0.00000000 1.0
O O10 1 0.26666995 0.50000000 0.50000000 1.0
O O11 1 0.73333005 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
