Basic Information
Formula
MgCuO2
MP-ID
mp-1023125
Elements
3
Sites
8
Density
5.0388
g/cm³
Volume
78.99
ų
Cell a
5.6126
Å
Cell b
5.6126
Å
Cell c
5.6126
Å
α Angle
137.76
°
β Angle
137.76
°
γ Angle
61.27
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.85 | 3.7305 | 53.6 | (1,0,-1) |
| 35.64 | 2.5189 | 36.9 | (2,1,-2) |
| 36.52 | 2.4607 | 91.2 | (2,0,-1) |
| 37.24 | 2.4147 | 84.4 | (2,2,-2) |
| 44.82 | 2.0222 | 100.0 | (1,-1,1) |
| 51.40 | 1.7778 | 13.2 | (2,-1,-1) |
| 52.50 | 1.7431 | 2.9 | (3,2,-3) |
| 58.53 | 1.5769 | 14.8 | (3,0,-2) |
| 59.64 | 1.5503 | 72.9 | (3,1,-3) |
| 65.25 | 1.4299 | 28.0 | (2,-2,0) |
| 66.67 | 1.4028 | 19.6 | (3,3,-4) |
| 70.53 | 1.3352 | 2.3 | (2,-1,-2) |
| 71.45 | 1.3203 | 2.4 | (4,1,-3) |
| 72.36 | 1.3059 | 5.1 | (4,3,-4) |
| 76.63 | 1.2435 | 3.0 | (3,0,-3) |
| 77.15 | 1.2363 | 22.3 | (3,-1,-2) |
| 77.60 | 1.2304 | 30.2 | (4,0,-2) |
| 79.37 | 1.2073 | 6.2 | (4,4,-4) |
| 87.56 | 1.1142 | 2.6 | (3,-2,-1) |
| 89.29 | 1.0970 | 5.6 | (5,2,-4) |
Energy Properties
Formation Energy/atom
-1.91092
eV/atom
Energy/atom
-5.81732
eV/atom
Energy above Hull
0.0796
eV/atom
Uncorrected Energy
-5.4738
eV/atom
Volume/atom
9.87
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0106
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000130
μB/ų
Elastic Properties
KVRH
126.208
GPa
GVRH
71.609
GPa
Young's Modulus E
180.659
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.762
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.960
Lame λ
78.469
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
2.0665
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.644%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9409
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023125
Reference Citation
The crystal structure and related material properties of MgCuO2 were obtained from the Materials Project database (MP-ID: mp-1023125, 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_MgCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61254899
_cell_length_b 5.61254899
_cell_length_c 5.61254899
_cell_angle_alpha 137.76294151
_cell_angle_beta 137.76294151
_cell_angle_gamma 61.26625922
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuO2
_chemical_formula_sum 'Mg2 Cu2 O4'
_cell_volume 78.99320619
_cell_formula_units_Z 2
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 0.25000000 0.75000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.75000000 0.25000000 0.50000000 1.0
O O4 1 0.73185200 0.73185200 0.00000000 1.0
O O5 1 0.26814800 0.26814800 0.00000000 1.0
O O6 1 0.48185200 0.98185200 0.50000000 1.0
O O7 1 0.01814800 0.51814800 0.50000000 1.0
