Mg6CuCO8
High-Entropy Materials HEAMP-ID: mp-1032348 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CuCO8
MP-ID
mp-1032348
Elements
4
Sites
16
Density
3.8534
g/cm³
Volume
150.56
ų
Cell a
8.4909
Å
Cell b
4.2109
Å
Cell c
4.2109
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 |
|---|---|---|---|
| 10.42 | 8.4909 | 32.0 | (1,0,0) |
| 20.92 | 4.2455 | 2.2 | (2,0,0) |
| 21.10 | 4.2109 | 4.3 | (0,1,0) |
| 23.58 | 3.7725 | 24.4 | (1,1,0) |
| 29.89 | 2.9897 | 3.6 | (2,1,0) |
| 30.01 | 2.9776 | 1.8 | (0,1,1) |
| 31.61 | 2.8303 | 4.6 | (3,0,0) |
| 31.85 | 2.8098 | 12.6 | (1,1,1) |
| 36.87 | 2.4378 | 25.5 | (2,1,1) |
| 38.32 | 2.3490 | 8.5 | (3,1,0) |
| 42.59 | 2.1227 | 51.2 | (4,0,0) |
| 42.96 | 2.1055 | 100.0 | (0,2,0) |
| 44.15 | 2.0514 | 4.8 | (3,1,1) |
| 44.33 | 2.0436 | 4.4 | (1,2,0) |
| 49.58 | 1.8385 | 7.0 | (1,2,1) |
| 53.21 | 1.7214 | 1.1 | (2,2,1) |
| 54.30 | 1.6893 | 3.9 | (3,2,0) |
| 58.61 | 1.5749 | 1.8 | (5,1,0) |
| 58.91 | 1.5678 | 4.6 | (3,2,1) |
| 62.09 | 1.4949 | 56.1 | (4,2,0) |
| 62.37 | 1.4888 | 27.8 | (0,2,2) |
| 63.01 | 1.4751 | 2.0 | (5,1,1) |
| 63.43 | 1.4664 | 1.5 | (1,2,2) |
| 67.65 | 1.3848 | 1.3 | (1,3,0) |
Energy Properties
Formation Energy/atom
-2.14349
eV/atom
Energy/atom
-6.06203
eV/atom
Energy above Hull
0.5186
eV/atom
Uncorrected Energy
-5.7185
eV/atom
Volume/atom
9.41
ų
c/a Ratio
0.4959
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.063
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
1.4263
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.871%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9977
smaller = more stable mixing
VEC
3.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.313
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-1032348
Reference Citation
The crystal structure and related material properties of Mg6CuCO8 were obtained from the Materials Project database (MP-ID: mp-1032348, 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_Mg6CuCO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49093702
_cell_length_b 4.21089267
_cell_length_c 4.21089267
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuCO8
_chemical_formula_sum 'Mg6 Cu1 C1 O8'
_cell_volume 150.55804387
_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 0.25357605 -0.00000000 0.50000000 1.0
Mg Mg3 1 0.74642395 0.00000000 0.50000000 1.0
Mg Mg4 1 0.25357605 0.50000000 -0.00000000 1.0
Mg Mg5 1 0.74642395 0.50000000 0.00000000 1.0
Cu Cu6 1 0.00000000 -0.00000000 -0.00000000 1.0
C C7 1 0.50000000 -0.00000000 -0.00000000 1.0
O O8 1 0.25690249 -0.00000000 -0.00000000 1.0
O O9 1 0.74309751 0.00000000 0.00000000 1.0
O O10 1 0.25137338 0.50000000 0.50000000 1.0
O O11 1 0.74862662 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
