Mg(CuO2)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1044657 · Space group: P3m1 (#156)
Basic Information
Formula
Mg(CuO2)2
MP-ID
mp-1044657
Elements
3
Sites
42
Density
4.8675
g/cm³
Volume
440.89
ų
Cell a
5.9307
Å
Cell b
5.9307
Å
Cell c
14.4739
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.27 | 5.1361 | 6.9 | (1,0,-1,0) |
| 18.33 | 4.8404 | 81.3 | (1,0,-1,1) |
| 18.39 | 4.8247 | 47.8 | (0,0,0,3) |
| 21.21 | 4.1885 | 8.5 | (1,0,-1,2) |
| 25.33 | 3.5165 | 5.0 | (1,0,-1,3) |
| 30.14 | 2.9653 | 8.1 | (2,-1,-1,0) |
| 30.21 | 2.9581 | 19.4 | (1,0,-1,4) |
| 35.50 | 2.5286 | 45.4 | (2,0,-2,1) |
| 35.50 | 2.5286 | 22.7 | (2,-2,0,1) |
| 35.54 | 2.5263 | 32.4 | (1,1,-2,3) |
| 35.54 | 2.5263 | 64.8 | (2,-1,-1,3) |
| 35.60 | 2.5218 | 49.4 | (1,0,-1,5) |
| 37.15 | 2.4202 | 20.5 | (2,0,-2,2) |
| 37.15 | 2.4202 | 10.2 | (2,-2,0,2) |
| 37.27 | 2.4123 | 8.8 | (0,0,0,6) |
| 39.76 | 2.2669 | 1.4 | (2,0,-2,3) |
| 43.20 | 2.0942 | 100.0 | (2,0,-2,4) |
| 47.24 | 1.9240 | 1.9 | (2,1,-3,1) |
| 47.24 | 1.9240 | 3.7 | (3,-1,-2,1) |
| 47.32 | 1.9211 | 3.7 | (2,0,-2,5) |
| 47.32 | 1.9211 | 1.8 | (2,-2,0,5) |
| 47.40 | 1.9181 | 3.4 | (1,0,-1,7) |
| 48.56 | 1.8750 | 1.0 | (3,-1,-2,2) |
| 53.57 | 1.7106 | 4.2 | (3,-1,-2,4) |
Energy Properties
Formation Energy/atom
-1.41500
eV/atom
Energy/atom
-5.64654
eV/atom
Energy above Hull
0.0794
eV/atom
Uncorrected Energy
-5.2540
eV/atom
Volume/atom
10.50
ų
c/a Ratio
2.4405
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.6801
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.042370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
2.6824
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.857%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8785
smaller = more stable mixing
VEC
5.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.633
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1044657
Reference Citation
The crystal structure and related material properties of Mg(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1044657, 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_Mg(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93068090
_cell_length_b 5.93068090
_cell_length_c 14.47394400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998769
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(CuO2)2
_chemical_formula_sum 'Mg6 Cu12 O24'
_cell_volume 440.88638544
_cell_formula_units_Z 6
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 0.33333300 0.66666700 0.95451000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.62352100 1.0
Mg Mg2 1 0.00000000 0.00000000 0.99829200 1.0
Mg Mg3 1 0.66666700 0.33333300 0.28910100 1.0
Mg Mg4 1 0.33333300 0.66666700 0.71100500 1.0
Mg Mg5 1 0.00000000 0.00000000 0.37406700 1.0
Cu Cu6 1 0.83370200 0.66740300 0.83387800 1.0
Cu Cu7 1 0.33259700 0.16629800 0.83387800 1.0
Cu Cu8 1 0.50009600 0.00019100 0.50002100 1.0
Cu Cu9 1 0.83370200 0.16629800 0.83387800 1.0
Cu Cu10 1 0.66666700 0.33333300 0.66659300 1.0
Cu Cu11 1 0.99980900 0.49990400 0.50002100 1.0
Cu Cu12 1 0.16714700 0.33429300 0.16583500 1.0
Cu Cu13 1 0.50009600 0.49990400 0.50002100 1.0
Cu Cu14 1 0.16714700 0.83285300 0.16583500 1.0
Cu Cu15 1 0.33333300 0.66666700 0.33456300 1.0
Cu Cu16 1 0.66570700 0.83285300 0.16583500 1.0
Cu Cu17 1 0.66666700 0.33333300 0.04438600 1.0
O O18 1 0.69287200 0.84643600 0.90803800 1.0
O O19 1 0.00000000 0.00000000 0.75861900 1.0
O O20 1 0.15356400 0.84643600 0.90803800 1.0
O O21 1 0.15356400 0.30712800 0.90803800 1.0
O O22 1 0.51736500 0.03472900 0.75588200 1.0
O O23 1 0.36431300 0.18215600 0.57982100 1.0
O O24 1 0.51736500 0.48263500 0.75588200 1.0
O O25 1 0.66666700 0.33333300 0.91247700 1.0
O O26 1 0.81784400 0.18215600 0.57982100 1.0
O O27 1 0.66666700 0.33333300 0.42663300 1.0
O O28 1 0.96527100 0.48263500 0.75588200 1.0
O O29 1 0.81784400 0.63568700 0.57982100 1.0
O O30 1 0.18138400 0.36276900 0.42045400 1.0
O O31 1 0.03363400 0.51681700 0.24669700 1.0
O O32 1 0.18138400 0.81861600 0.42045400 1.0
O O33 1 0.33333300 0.66666700 0.57374200 1.0
O O34 1 0.33333300 0.66666700 0.09290900 1.0
O O35 1 0.48318300 0.51681700 0.24669700 1.0
O O36 1 0.63723100 0.81861600 0.42045400 1.0
O O37 1 0.48318300 0.96636600 0.24669700 1.0
O O38 1 0.84354100 0.68708300 0.09027600 1.0
O O39 1 0.00000000 0.00000000 0.23706000 1.0
O O40 1 0.84354100 0.15645900 0.09027600 1.0
O O41 1 0.31291700 0.15645900 0.09027600 1.0
