Mg6ZnCuO8
High-Entropy Materials HEAMP-ID: mp-1032598 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6ZnCuO8
MP-ID
mp-1032598
Elements
4
Sites
16
Density
4.3269
g/cm³
Volume
154.57
ų
Cell a
8.5239
Å
Cell b
4.2584
Å
Cell c
4.2584
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 |
|---|---|---|---|
| 20.84 | 4.2619 | 14.2 | (2,0,0) |
| 20.86 | 4.2584 | 28.4 | (0,1,0) |
| 29.66 | 3.0124 | 24.3 | (2,1,0) |
| 29.67 | 3.0112 | 12.2 | (0,1,1) |
| 36.54 | 2.4593 | 46.5 | (2,1,1) |
| 42.42 | 2.1310 | 50.1 | (4,0,0) |
| 42.45 | 2.1292 | 100.0 | (0,2,0) |
| 47.72 | 1.9057 | 6.3 | (4,1,0) |
| 47.75 | 1.9048 | 6.3 | (2,2,0) |
| 47.76 | 1.9044 | 6.3 | (0,2,1) |
| 52.62 | 1.7395 | 4.6 | (4,1,1) |
| 52.64 | 1.7387 | 9.3 | (2,2,1) |
| 61.57 | 1.5062 | 57.3 | (4,2,0) |
| 61.60 | 1.5056 | 28.6 | (0,2,2) |
| 65.76 | 1.4200 | 4.5 | (4,2,1) |
| 65.78 | 1.4196 | 2.2 | (2,2,2) |
| 65.79 | 1.4195 | 1.1 | (0,3,0) |
| 69.79 | 1.3476 | 1.8 | (6,1,0) |
| 69.84 | 1.3468 | 1.8 | (2,3,0) |
| 69.85 | 1.3466 | 1.8 | (0,3,1) |
| 73.74 | 1.2848 | 7.5 | (6,1,1) |
| 73.79 | 1.2841 | 15.0 | (2,3,1) |
| 77.65 | 1.2296 | 26.2 | (4,2,2) |
| 81.44 | 1.1818 | 1.2 | (6,2,0) |
Energy Properties
Formation Energy/atom
-2.58539
eV/atom
Energy/atom
-6.00573
eV/atom
Energy above Hull
0.0351
eV/atom
Uncorrected Energy
-5.6622
eV/atom
Volume/atom
9.66
ų
c/a Ratio
0.4996
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2040
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001320
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
2.7767
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.399%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0179
smaller = more stable mixing
VEC
4.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.594
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-1032598
Reference Citation
The crystal structure and related material properties of Mg6ZnCuO8 were obtained from the Materials Project database (MP-ID: mp-1032598, 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_Mg6ZnCuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52388144
_cell_length_b 4.25844138
_cell_length_c 4.25844138
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6ZnCuO8
_chemical_formula_sum 'Mg6 Zn1 Cu1 O8'
_cell_volume 154.57481913
_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 0.25115481 0.00000000 0.50000000 1.0
Mg Mg3 1 0.74884519 0.00000000 0.50000000 1.0
Mg Mg4 1 0.25115481 0.50000000 0.00000000 1.0
Mg Mg5 1 0.74884519 0.50000000 -0.00000000 1.0
Zn Zn6 1 0.00000000 0.00000000 -0.00000000 1.0
Cu Cu7 1 0.50000000 0.00000000 -0.00000000 1.0
O O8 1 0.24937459 0.00000000 0.00000000 1.0
O O9 1 0.75062541 -0.00000000 -0.00000000 1.0
O O10 1 0.24979679 0.50000000 0.50000000 1.0
O O11 1 0.75020321 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
