Mg6CoCuO8
High-Entropy Materials HEAMP-ID: mp-1032153 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CoCuO8
MP-ID
mp-1032153
Elements
4
Sites
16
Density
4.3216
g/cm³
Volume
152.28
ų
Cell a
8.6108
Å
Cell b
4.2053
Å
Cell c
4.2053
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 |
|---|---|---|---|
| 20.63 | 4.3054 | 13.4 | (2,0,0) |
| 21.13 | 4.2053 | 24.7 | (0,1,0) |
| 29.70 | 3.0084 | 22.1 | (2,1,0) |
| 30.05 | 2.9736 | 10.4 | (0,1,1) |
| 36.73 | 2.4467 | 45.2 | (2,1,1) |
| 41.97 | 2.1527 | 53.0 | (4,0,0) |
| 43.02 | 2.1026 | 100.0 | (0,2,0) |
| 47.45 | 1.9162 | 5.0 | (4,1,0) |
| 48.16 | 1.8894 | 5.4 | (2,2,0) |
| 48.40 | 1.8807 | 5.2 | (0,2,1) |
| 52.48 | 1.7437 | 3.6 | (4,1,1) |
| 53.14 | 1.7234 | 7.8 | (2,2,1) |
| 61.66 | 1.5042 | 57.9 | (4,2,0) |
| 62.47 | 1.4868 | 28.2 | (0,2,2) |
| 65.96 | 1.4163 | 3.4 | (4,2,1) |
| 66.54 | 1.4054 | 1.8 | (2,2,2) |
| 69.17 | 1.3582 | 1.9 | (6,1,0) |
| 70.67 | 1.3329 | 1.5 | (2,3,0) |
| 70.86 | 1.3298 | 1.5 | (0,3,1) |
| 73.23 | 1.2925 | 8.0 | (6,1,1) |
| 74.71 | 1.2706 | 14.2 | (2,3,1) |
| 78.12 | 1.2234 | 26.1 | (4,2,2) |
| 81.14 | 1.1854 | 1.2 | (6,2,0) |
| 85.02 | 1.1409 | 2.1 | (6,2,1) |
Energy Properties
Formation Energy/atom
-2.49031
eV/atom
Energy/atom
-6.27775
eV/atom
Energy above Hull
0.0653
eV/atom
Uncorrected Energy
-5.8319
eV/atom
Volume/atom
9.52
ų
c/a Ratio
0.4884
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6616
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004340
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
1.3763
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.371%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0083
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.646
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-1032153
Reference Citation
The crystal structure and related material properties of Mg6CoCuO8 were obtained from the Materials Project database (MP-ID: mp-1032153, 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_Mg6CoCuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61077705
_cell_length_b 4.20526714
_cell_length_c 4.20526714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CoCuO8
_chemical_formula_sum 'Mg6 Co1 Cu1 O8'
_cell_volume 152.27532106
_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 0.25202353 0.00000000 0.50000000 1.0
Mg Mg3 1 0.74797647 0.00000000 0.50000000 1.0
Mg Mg4 1 0.25202353 0.50000000 0.00000000 1.0
Mg Mg5 1 0.74797647 0.50000000 0.00000000 1.0
Co Co6 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.27058280 0.00000000 0.00000000 1.0
O O9 1 0.72941720 0.00000000 0.00000000 1.0
O O10 1 0.24933401 0.50000000 0.50000000 1.0
O O11 1 0.75066599 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
