Mg6CuBiO8
High-Entropy Materials HEAMP-ID: mp-1032207 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CuBiO8
MP-ID
mp-1032207
Elements
4
Sites
16
Density
5.0510
g/cm³
Volume
179.61
ų
Cell a
8.9827
Å
Cell b
4.4716
Å
Cell c
4.4716
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 |
|---|---|---|---|
| 9.85 | 8.9827 | 57.2 | (1,0,0) |
| 19.77 | 4.4914 | 50.4 | (2,0,0) |
| 19.86 | 4.4716 | 94.9 | (0,1,0) |
| 22.21 | 4.0031 | 52.0 | (1,1,0) |
| 28.16 | 3.1689 | 83.6 | (2,1,0) |
| 28.22 | 3.1619 | 41.5 | (0,1,1) |
| 29.84 | 2.9942 | 12.9 | (3,0,0) |
| 29.96 | 2.9826 | 32.5 | (1,1,1) |
| 34.70 | 2.5855 | 83.0 | (2,1,1) |
| 36.10 | 2.4880 | 18.2 | (3,1,0) |
| 40.16 | 2.2457 | 46.9 | (4,0,0) |
| 40.34 | 2.2358 | 100.0 | (0,2,0) |
| 41.54 | 2.1741 | 5.6 | (3,1,1) |
| 41.63 | 2.1696 | 8.7 | (1,2,0) |
| 45.18 | 2.0068 | 23.7 | (4,1,0) |
| 45.31 | 2.0015 | 24.8 | (2,2,0) |
| 45.35 | 1.9998 | 23.6 | (0,2,1) |
| 46.52 | 1.9520 | 16.4 | (1,2,1) |
| 49.80 | 1.8309 | 21.1 | (4,1,1) |
| 49.92 | 1.8269 | 35.8 | (2,2,1) |
| 50.98 | 1.7915 | 12.2 | (3,2,0) |
| 55.09 | 1.6670 | 4.6 | (5,1,0) |
| 55.24 | 1.6630 | 11.4 | (3,2,1) |
| 58.23 | 1.5844 | 57.7 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.34136
eV/atom
Energy/atom
-5.92609
eV/atom
Energy above Hull
0.2549
eV/atom
Uncorrected Energy
-5.5826
eV/atom
Volume/atom
11.23
ų
c/a Ratio
0.4978
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
0.000
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
1.6842
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.981%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0039
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.579
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-1032207
Reference Citation
The crystal structure and related material properties of Mg6CuBiO8 were obtained from the Materials Project database (MP-ID: mp-1032207, 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_Mg6CuBiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98271250
_cell_length_b 4.47164316
_cell_length_c 4.47164316
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuBiO8
_chemical_formula_sum 'Mg6 Cu1 Bi1 O8'
_cell_volume 179.61465915
_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 0.22454971 -0.00000000 0.50000000 1.0
Mg Mg3 1 0.77545029 0.00000000 0.50000000 1.0
Mg Mg4 1 0.22454971 0.50000000 0.00000000 1.0
Mg Mg5 1 0.77545029 0.50000000 -0.00000000 1.0
Cu Cu6 1 0.00000000 0.00000000 -0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 -0.00000000 1.0
O O8 1 0.24051938 0.00000000 0.00000000 1.0
O O9 1 0.75948062 -0.00000000 -0.00000000 1.0
O O10 1 0.25146429 0.50000000 0.50000000 1.0
O O11 1 0.74853571 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
