BaMg6CuO8
High-Entropy Materials HEAMP-ID: mp-1032347 · Space group: P4/mmm (#123)
Basic Information
Formula
BaMg6CuO8
MP-ID
mp-1032347
Elements
4
Sites
16
Density
4.1252
g/cm³
Volume
191.08
ų
Cell a
8.6085
Å
Cell b
4.7114
Å
Cell c
4.7114
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 |
|---|---|---|---|
| 10.28 | 8.6085 | 8.8 | (1,0,0) |
| 18.84 | 4.7114 | 55.8 | (0,1,0) |
| 20.64 | 4.3043 | 24.5 | (2,0,0) |
| 21.50 | 4.1329 | 11.0 | (1,1,0) |
| 26.76 | 3.3314 | 24.3 | (0,1,1) |
| 28.08 | 3.1778 | 45.1 | (2,1,0) |
| 28.73 | 3.1069 | 7.7 | (1,1,1) |
| 31.17 | 2.8695 | 5.0 | (3,0,0) |
| 34.03 | 2.6345 | 57.6 | (2,1,1) |
| 36.67 | 2.4507 | 6.3 | (3,1,0) |
| 38.21 | 2.3557 | 100.0 | (0,2,0) |
| 39.67 | 2.2721 | 1.5 | (1,2,0) |
| 41.54 | 2.1742 | 1.7 | (3,1,1) |
| 41.98 | 2.1521 | 34.3 | (4,0,0) |
| 42.92 | 2.1070 | 13.5 | (0,2,1) |
| 43.81 | 2.0664 | 13.6 | (2,2,0) |
| 44.26 | 2.0466 | 3.5 | (1,2,1) |
| 46.38 | 1.9576 | 9.2 | (4,1,0) |
| 48.08 | 1.8924 | 20.0 | (2,2,1) |
| 50.10 | 1.8207 | 5.0 | (3,2,0) |
| 50.49 | 1.8077 | 8.2 | (4,1,1) |
| 53.99 | 1.6983 | 4.0 | (3,2,1) |
| 55.14 | 1.6657 | 30.9 | (0,2,2) |
| 58.05 | 1.5889 | 47.8 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.38383
eV/atom
Energy/atom
-5.84537
eV/atom
Energy above Hull
0.3929
eV/atom
Uncorrected Energy
-5.5019
eV/atom
Volume/atom
11.94
ų
c/a Ratio
0.5473
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1739
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000910
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
4.9011
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.281%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0697
smaller = more stable mixing
VEC
3.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.938
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-1032347
Reference Citation
The crystal structure and related material properties of BaMg6CuO8 were obtained from the Materials Project database (MP-ID: mp-1032347, 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_BaMg6CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60854154
_cell_length_b 4.71135089
_cell_length_c 4.71135089
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6CuO8
_chemical_formula_sum 'Ba1 Mg6 Cu1 O8'
_cell_volume 191.08230908
_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
Ba Ba0 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.23308708 -0.00000000 0.50000000 1.0
Mg Mg4 1 0.76691292 0.00000000 0.50000000 1.0
Mg Mg5 1 0.23308708 0.50000000 -0.00000000 1.0
Mg Mg6 1 0.76691292 0.50000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.21519461 0.00000000 0.00000000 1.0
O O9 1 0.78480539 -0.00000000 -0.00000000 1.0
O O10 1 0.24873519 0.50000000 0.50000000 1.0
O O11 1 0.75126481 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
