Mg(Cu2O3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046562 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Mg(Cu2O3)2

MP-ID

mp-1046562

Elements

Sites

Density

5.8633

g/cm³

Volume

212.12

Å³

Cell a

5.1109

Cell b

5.1109

Cell c

14.6047

α Angle

90.00

β Angle

90.00

γ Angle

146.22

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.12	7.3023	69.6	(0,0,2)
18.14	4.8904	1.9	(1,-1,0)
19.14	4.6373	11.0	(1,-1,1)
21.87	4.0634	1.1	(1,-1,2)
24.38	3.6512	5.6	(0,0,4)
30.56	2.9257	14.6	(1,-1,4)
31.48	2.8418	1.2	(1,0,0)
32.09	2.7895	26.6	(1,0,1)
33.85	2.6483	30.1	(1,0,2)
35.81	2.5077	100.0	(1,-1,5)
36.62	2.4542	30.7	(1,0,3)
36.76	2.4452	31.1	(2,-2,0)
37.29	2.4116	4.1	(2,-2,1)
38.84	2.3187	5.4	(2,-2,2)
40.21	2.2426	22.0	(1,0,4)
41.11	2.1955	5.4	(2,-1,0)
41.32	2.1851	3.4	(2,-2,3)
41.44	2.1791	15.6	(1,-1,6)
41.60	2.1711	47.4	(2,-1,1)
43.02	2.1025	65.2	(2,-1,2)
45.31	2.0014	50.2	(2,-1,3)
47.37	1.9190	21.7	(1,-1,7)
48.38	1.8816	5.4	(2,-1,4)
49.29	1.8487	1.2	(1,0,6)

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Energy Properties

Formation Energy/atom

-1.19277

eV/atom

Energy/atom

-5.53050

eV/atom

Energy above Hull

0.1010

eV/atom

Uncorrected Energy

-5.1558

eV/atom

Volume/atom

9.64

Å³

c/a Ratio

2.8576

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0122

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

3.5012

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8408

smaller = more stable mixing

VEC

6.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.322

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.499

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaachoez aaacychn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046562

Reference Citation

The crystal structure and related material properties of Mg(Cu2O3)2 were obtained from the Materials Project database (MP-ID: mp-1046562, 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(Cu2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11087204
_cell_length_b   5.11087204
_cell_length_c   14.60466900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.21876276
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(Cu2O3)2
_chemical_formula_sum   'Mg2 Cu8 O12'
_cell_volume   212.11669489
_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  0.34098600  0.65901400  0.75000000  1.0
  Mg  Mg1  1  0.65901400  0.34098600  0.25000000  1.0
  Cu  Cu2  1  0.13772900  0.86227100  0.04424800  1.0
  Cu  Cu3  1  0.59411300  0.40588700  0.63589900  1.0
  Cu  Cu4  1  0.86227100  0.13772900  0.95575200  1.0
  Cu  Cu5  1  0.40588700  0.59411300  0.36410100  1.0
  Cu  Cu6  1  0.13772900  0.86227100  0.45575200  1.0
  Cu  Cu7  1  0.86227100  0.13772900  0.54424800  1.0
  Cu  Cu8  1  0.40588700  0.59411300  0.13589900  1.0
  Cu  Cu9  1  0.59411300  0.40588700  0.86410100  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.95118000  0.04882000  0.84070200  1.0
  O  O13  1  0.04882000  0.95118000  0.15929800  1.0
  O  O14  1  0.04882000  0.95118000  0.34070200  1.0
  O  O15  1  0.95118000  0.04882000  0.65929800  1.0
  O  O16  1  0.21681800  0.78318200  0.92105300  1.0
  O  O17  1  0.78318200  0.21681800  0.07894700  1.0
  O  O18  1  0.78318200  0.21681800  0.42105300  1.0
  O  O19  1  0.21681800  0.78318200  0.57894700  1.0
  O  O20  1  0.69682800  0.30317200  0.75000000  1.0
  O  O21  1  0.30317200  0.69682800  0.25000000  1.0

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