Mg6MnCuO8
High-Entropy Materials HEAMP-ID: mp-1032892 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6MnCuO8
MP-ID
mp-1032892
Elements
4
Sites
16
Density
4.1332
g/cm³
Volume
157.61
ų
Cell a
8.6262
Å
Cell b
4.2745
Å
Cell c
4.2745
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 |
|---|---|---|---|
| 10.25 | 8.6262 | 1.8 | (1,0,0) |
| 20.59 | 4.3131 | 11.1 | (2,0,0) |
| 20.78 | 4.2745 | 21.6 | (0,1,0) |
| 29.42 | 3.0361 | 18.4 | (2,1,0) |
| 29.55 | 3.0225 | 9.1 | (0,1,1) |
| 36.29 | 2.4753 | 41.2 | (2,1,1) |
| 41.89 | 2.1566 | 51.2 | (4,0,0) |
| 42.29 | 2.1373 | 100.0 | (0,2,0) |
| 47.21 | 1.9254 | 4.6 | (4,1,0) |
| 47.48 | 1.9150 | 4.6 | (2,2,0) |
| 47.57 | 1.9116 | 4.5 | (0,2,1) |
| 52.10 | 1.7555 | 3.5 | (4,1,1) |
| 52.35 | 1.7477 | 6.6 | (2,2,1) |
| 61.04 | 1.5180 | 57.3 | (4,2,0) |
| 61.34 | 1.5113 | 28.4 | (0,2,2) |
| 65.22 | 1.4305 | 3.1 | (4,2,1) |
| 65.44 | 1.4263 | 1.6 | (2,2,2) |
| 68.91 | 1.3627 | 1.3 | (6,1,0) |
| 69.47 | 1.3529 | 1.3 | (2,3,0) |
| 69.55 | 1.3517 | 1.3 | (0,3,1) |
| 72.85 | 1.2983 | 6.7 | (6,1,1) |
| 73.41 | 1.2899 | 13.4 | (2,3,1) |
| 77.06 | 1.2376 | 25.9 | (4,2,2) |
| 84.28 | 1.1490 | 1.5 | (6,2,1) |
Energy Properties
Formation Energy/atom
-2.62266
eV/atom
Energy/atom
-6.53690
eV/atom
Energy above Hull
0.0410
eV/atom
Uncorrected Energy
-6.0892
eV/atom
Volume/atom
9.85
ų
c/a Ratio
0.4955
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2222
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.026790
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
19.5235
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.369%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0229
smaller = more stable mixing
VEC
3.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.250
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-1032892
Reference Citation
The crystal structure and related material properties of Mg6MnCuO8 were obtained from the Materials Project database (MP-ID: mp-1032892, 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_Mg6MnCuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62619633
_cell_length_b 4.27451879
_cell_length_c 4.27451879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6MnCuO8
_chemical_formula_sum 'Mg6 Mn1 Cu1 O8'
_cell_volume 157.61364015
_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 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.25596546 0.00000000 0.50000000 1.0
Mg Mg3 1 0.74403454 -0.00000000 0.50000000 1.0
Mg Mg4 1 0.25596546 0.50000000 -0.00000000 1.0
Mg Mg5 1 0.74403454 0.50000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.24648956 0.00000000 0.00000000 1.0
O O9 1 0.75351044 0.00000000 -0.00000000 1.0
O O10 1 0.24979528 0.50000000 0.50000000 1.0
O O11 1 0.75020472 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
