MgCuO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076317 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MgCuO3

MP-ID

mp-1076317

Elements

Sites

Density

4.3428

g/cm³

Volume

51.94

Å³

Cell a

3.7312

Cell b

3.7312

Cell c

3.7312

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
23.85	3.7312	76.2	(1,0,0)
33.98	2.6383	100.0	(1,1,0)
48.82	1.8656	55.0	(2,0,0)
55.03	1.6686	25.3	(2,1,0)
60.81	1.5233	36.6	(2,1,1)
71.52	1.3192	29.1	(2,2,0)
76.61	1.2437	10.1	(2,2,1)
81.59	1.1799	15.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.15539

eV/atom

Energy/atom

-5.27010

eV/atom

Energy above Hull

0.4983

eV/atom

Uncorrected Energy

-4.8579

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0453

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.4150

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.275%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9181

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaacjgez aaadxybh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076317

Reference Citation

The crystal structure and related material properties of MgCuO3 were obtained from the Materials Project database (MP-ID: mp-1076317, 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_MgCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73118100
_cell_length_b   3.73118100
_cell_length_c   3.73118100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuO3
_chemical_formula_sum   'Mg1 Cu1 O3'
_cell_volume   51.94442601
_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  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.00000000  0.00000000  0.50000000  1.0

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