MgCuO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046283 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgCuO2

MP-ID

mp-1046283

Elements

Sites

Density

4.1815

g/cm³

Volume

190.38

Å³

Cell a

3.1900

Cell b

7.9018

Cell c

8.1920

α Angle

106.95

β Angle

99.68

γ Angle

98.56

Space Group

Point Group

Crystal System

Triclinic

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
11.59	7.6377	100.0	(0,0,1)
11.98	7.3903	2.6	(0,1,0)
13.70	6.4624	2.3	(0,1,-1)
19.23	4.6147	1.1	(0,1,1)
22.47	3.9570	32.1	(0,1,-2)
23.29	3.8189	12.2	(0,0,2)
24.08	3.6951	4.4	(0,2,0)
27.61	3.2312	13.4	(0,2,-2)
28.77	3.1026	4.7	(1,0,-1)
29.02	3.0769	2.9	(1,-1,0)
29.04	3.0746	1.2	(1,0,0)
29.61	3.0166	23.4	(0,1,2)
30.34	2.9459	8.0	(1,-1,-1)
32.17	2.7826	10.0	(1,1,-1)
32.32	2.7702	2.3	(1,-1,1)
33.07	2.7090	26.6	(1,0,-2)
33.29	2.6912	30.6	(0,1,-3)
33.77	2.6540	1.4	(1,0,1)
33.79	2.6529	5.1	(1,-2,0)
33.85	2.6485	58.6	(1,1,0)
34.43	2.6046	13.5	(0,3,-1)
34.75	2.5817	1.7	(1,1,-2)
35.25	2.5459	1.8	(0,0,3)
35.37	2.5379	44.6	(1,-2,1)

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Energy Properties

Formation Energy/atom

-1.77285

eV/atom

Energy/atom

-5.67925

eV/atom

Energy above Hull

0.2177

eV/atom

Uncorrected Energy

-5.3358

eV/atom

Volume/atom

11.90

Å³

c/a Ratio

2.5680

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3882

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002040

μB/Å³

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

1.0397

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.364

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaachnud aaaeacmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046283

Reference Citation

The crystal structure and related material properties of MgCuO2 were obtained from the Materials Project database (MP-ID: mp-1046283, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MgCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19000200
_cell_length_b   7.90183938
_cell_length_c   8.19203367
_cell_angle_alpha   106.95081045
_cell_angle_beta   99.67877319
_cell_angle_gamma   98.55990849
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuO2
_chemical_formula_sum   'Mg4 Cu4 O8'
_cell_volume   190.37806051
_cell_formula_units_Z   4
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  0.43714600  0.75719500  0.13437000  1.0
  Mg  Mg1  1  0.61341900  0.22786000  0.86246700  1.0
  Mg  Mg2  1  0.94782000  0.84210400  0.78653600  1.0
  Mg  Mg3  1  0.05827300  0.09856800  0.18690900  1.0
  Cu  Cu4  1  0.52556500  0.43570400  0.24076400  1.0
  Cu  Cu5  1  0.14702000  0.81639500  0.47566500  1.0
  Cu  Cu6  1  0.83518300  0.14869700  0.51517100  1.0
  Cu  Cu7  1  0.35573200  0.48493800  0.66189700  1.0
  O  O8  1  0.80952800  0.35926800  0.70062100  1.0
  O  O9  1  0.66296000  0.23402700  0.32193800  1.0
  O  O10  1  0.35093800  0.72148000  0.65408800  1.0
  O  O11  1  0.12983500  0.61097200  0.26716900  1.0
  O  O12  1  0.17882400  0.23204600  0.01517300  1.0
  O  O13  1  0.87762100  0.94153200  0.34070800  1.0
  O  O14  1  0.92664200  0.83377600  0.01832800  1.0
  O  O15  1  0.11491000  0.03289100  0.67604100  1.0

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