CaMg6CuO8
High-Entropy Materials HEAMP-ID: mp-1032922 · Space group: P4/mmm (#123)
Basic Information
Formula
CaMg6CuO8
MP-ID
mp-1032922
Elements
4
Sites
16
Density
3.8090
g/cm³
Volume
164.55
ų
Cell a
8.6592
Å
Cell b
4.3592
Å
Cell c
4.3592
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 |
|---|---|---|---|
| 10.22 | 8.6592 | 26.3 | (1,0,0) |
| 20.37 | 4.3592 | 2.7 | (0,1,0) |
| 20.51 | 4.3296 | 7.6 | (2,0,0) |
| 22.84 | 3.8937 | 5.1 | (1,1,0) |
| 28.97 | 3.0824 | 6.4 | (0,1,1) |
| 29.07 | 3.0719 | 2.4 | (2,1,0) |
| 30.79 | 2.9039 | 10.7 | (1,1,1) |
| 30.98 | 2.8864 | 4.8 | (3,0,0) |
| 35.76 | 2.5111 | 35.4 | (2,1,1) |
| 41.43 | 2.1796 | 100.0 | (0,2,0) |
| 41.72 | 2.1648 | 48.2 | (4,0,0) |
| 42.78 | 2.1137 | 3.3 | (1,2,0) |
| 42.93 | 2.1069 | 4.2 | (3,1,1) |
| 46.66 | 1.9468 | 3.2 | (2,2,0) |
| 47.83 | 1.9019 | 1.5 | (1,2,1) |
| 51.40 | 1.7776 | 1.0 | (2,2,1) |
| 51.59 | 1.7716 | 2.2 | (4,1,1) |
| 52.62 | 1.7394 | 3.7 | (3,2,0) |
| 60.03 | 1.5412 | 28.6 | (0,2,2) |
| 60.25 | 1.5360 | 55.6 | (4,2,0) |
| 61.07 | 1.5174 | 1.0 | (1,2,2) |
| 61.41 | 1.5099 | 1.3 | (5,1,1) |
| 64.14 | 1.4520 | 1.1 | (2,2,2) |
| 68.98 | 1.3614 | 1.7 | (1,3,1) |
Energy Properties
Formation Energy/atom
-2.72243
eV/atom
Energy/atom
-6.18939
eV/atom
Energy above Hull
0.0919
eV/atom
Uncorrected Energy
-5.8459
eV/atom
Volume/atom
10.28
ų
c/a Ratio
0.5034
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2558
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001550
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
4.8084
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.935%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0604
smaller = more stable mixing
VEC
3.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.969
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-1032922
Reference Citation
The crystal structure and related material properties of CaMg6CuO8 were obtained from the Materials Project database (MP-ID: mp-1032922, 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_CaMg6CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65917595
_cell_length_b 4.35923344
_cell_length_c 4.35923344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg6CuO8
_chemical_formula_sum 'Ca1 Mg6 Cu1 O8'
_cell_volume 164.54959480
_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
Ca Ca0 1 -0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.25490793 0.00000000 0.50000000 1.0
Mg Mg4 1 0.74509207 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.25490793 0.50000000 0.00000000 1.0
Mg Mg6 1 0.74509207 0.50000000 -0.00000000 1.0
Cu Cu7 1 -0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.26425643 0.00000000 0.00000000 1.0
O O9 1 0.73574357 -0.00000000 -0.00000000 1.0
O O10 1 0.25286407 0.50000000 0.50000000 1.0
O O11 1 0.74713593 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
