Mg6CoCuO8
High-Entropy Materials HEAMP-ID: mp-1032096 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CoCuO8
MP-ID
mp-1032096
Elements
4
Sites
16
Density
4.2702
g/cm³
Volume
154.11
ų
Cell a
8.5312
Å
Cell b
4.2502
Å
Cell c
4.2502
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 |
|---|---|---|---|
| 10.37 | 8.5312 | 56.5 | (1,0,0) |
| 20.82 | 4.2656 | 12.3 | (2,0,0) |
| 29.73 | 3.0053 | 10.3 | (0,1,1) |
| 31.46 | 2.8438 | 4.2 | (3,0,0) |
| 31.56 | 2.8346 | 16.7 | (1,1,1) |
| 36.58 | 2.4568 | 43.5 | (2,1,1) |
| 42.38 | 2.1328 | 50.6 | (4,0,0) |
| 42.54 | 2.1251 | 100.0 | (0,2,0) |
| 43.83 | 2.0656 | 8.0 | (3,1,1) |
| 43.91 | 2.0621 | 7.0 | (1,2,0) |
| 47.82 | 1.9021 | 5.2 | (2,2,0) |
| 52.62 | 1.7393 | 3.8 | (4,1,1) |
| 53.86 | 1.7023 | 3.3 | (3,2,0) |
| 61.61 | 1.5054 | 57.1 | (4,2,0) |
| 61.73 | 1.5027 | 28.4 | (0,2,2) |
| 62.61 | 1.4838 | 1.6 | (5,1,1) |
| 62.79 | 1.4799 | 2.2 | (1,2,2) |
| 65.90 | 1.4173 | 1.8 | (2,2,2) |
| 70.00 | 1.3440 | 1.5 | (0,3,1) |
| 70.82 | 1.3305 | 1.6 | (5,2,0) |
| 70.94 | 1.3286 | 1.3 | (3,2,2) |
| 70.99 | 1.3277 | 2.7 | (1,3,1) |
| 73.71 | 1.2853 | 7.0 | (6,1,1) |
| 73.94 | 1.2819 | 14.0 | (2,3,1) |
Energy Properties
Formation Energy/atom
-2.46744
eV/atom
Energy/atom
-6.25489
eV/atom
Energy above Hull
0.0881
eV/atom
Uncorrected Energy
-5.8090
eV/atom
Volume/atom
9.63
ų
c/a Ratio
0.4982
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.7765
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.024510
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-1032096
Reference Citation
The crystal structure and related material properties of Mg6CoCuO8 were obtained from the Materials Project database (MP-ID: mp-1032096, 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 8.53123910
_cell_length_b 4.25019842
_cell_length_c 4.25019842
_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 154.10989511
_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 0.24778799 -0.00000000 0.50000000 1.0
Mg Mg3 1 0.75221201 0.00000000 0.50000000 1.0
Mg Mg4 1 0.24778799 0.50000000 0.00000000 1.0
Mg Mg5 1 0.75221201 0.50000000 -0.00000000 1.0
Co Co6 1 -0.00000000 0.50000000 0.50000000 1.0
Cu Cu7 1 -0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.25092539 0.00000000 0.00000000 1.0
O O9 1 0.74907461 0.00000000 -0.00000000 1.0
O O10 1 0.25245375 0.50000000 0.50000000 1.0
O O11 1 0.74754625 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
