Mg6CrCuO8
High-Entropy Materials HEAMP-ID: mp-1032334 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CrCuO8
MP-ID
mp-1032334
Elements
4
Sites
16
Density
4.1276
g/cm³
Volume
156.64
ų
Cell a
8.7397
Å
Cell b
4.2336
Å
Cell c
4.2336
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 |
|---|---|---|---|
| 10.12 | 8.7397 | 1.5 | (1,0,0) |
| 20.32 | 4.3699 | 11.7 | (2,0,0) |
| 20.98 | 4.2336 | 20.9 | (0,1,0) |
| 29.37 | 3.0406 | 18.8 | (2,1,0) |
| 29.85 | 2.9936 | 8.8 | (0,1,1) |
| 36.38 | 2.4697 | 42.0 | (2,1,1) |
| 37.47 | 2.3999 | 1.4 | (3,1,0) |
| 41.32 | 2.1849 | 54.2 | (4,0,0) |
| 42.72 | 2.1168 | 100.0 | (0,2,0) |
| 43.34 | 2.0878 | 1.8 | (3,1,1) |
| 46.79 | 1.9416 | 4.2 | (4,1,0) |
| 47.74 | 1.9050 | 4.5 | (2,2,0) |
| 48.06 | 1.8933 | 4.2 | (0,2,1) |
| 51.80 | 1.7649 | 3.1 | (4,1,1) |
| 52.69 | 1.7373 | 6.4 | (2,2,1) |
| 60.94 | 1.5203 | 58.4 | (4,2,0) |
| 62.00 | 1.4968 | 28.1 | (0,2,2) |
| 65.20 | 1.4309 | 2.7 | (4,2,1) |
| 65.97 | 1.4160 | 1.5 | (2,2,2) |
| 68.07 | 1.3774 | 1.6 | (6,1,0) |
| 70.07 | 1.3429 | 1.2 | (2,3,0) |
| 70.32 | 1.3388 | 1.2 | (0,3,1) |
| 72.11 | 1.3098 | 7.4 | (6,1,1) |
| 74.06 | 1.2800 | 13.2 | (2,3,1) |
Energy Properties
Formation Energy/atom
-2.63173
eV/atom
Energy/atom
-6.57665
eV/atom
Energy above Hull
0.0932
eV/atom
Uncorrected Energy
-6.1082
eV/atom
Volume/atom
9.79
ų
c/a Ratio
0.4844
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5519
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.022680
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
3.0616
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.370%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0174
smaller = more stable mixing
VEC
3.813
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.713
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-1032334
Reference Citation
The crystal structure and related material properties of Mg6CrCuO8 were obtained from the Materials Project database (MP-ID: mp-1032334, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg6CrCuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73973437
_cell_length_b 4.23354668
_cell_length_c 4.23354668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrCuO8
_chemical_formula_sum 'Mg6 Cr1 Cu1 O8'
_cell_volume 156.64153801
_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 0.24385678 0.00000000 0.50000000 1.0
Mg Mg3 1 0.75614322 0.00000000 0.50000000 1.0
Mg Mg4 1 0.24385678 0.50000000 0.00000000 1.0
Mg Mg5 1 0.75614322 0.50000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.26949219 0.00000000 0.00000000 1.0
O O9 1 0.73050781 0.00000000 0.00000000 1.0
O O10 1 0.24998637 0.50000000 0.50000000 1.0
O O11 1 0.75001363 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
