MgCuO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-997031 · Space group: Cmme (#67)

Materials Project API

Basic Information

Formula

MgCuO2

MP-ID

mp-997031

Elements

Sites

Density

5.1188

g/cm³

Volume

77.76

Å³

Cell a

5.1562

Cell b

5.1562

Cell c

3.0651

α Angle

90.00

β Angle

90.00

γ Angle

107.41

Space Group

Cmme

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
21.38	4.1558	35.2	(1,-1,0)
29.13	3.0651	19.2	(0,0,1)
29.26	3.0522	16.5	(1,1,0)
34.47	2.6016	2.0	(1,0,1)
36.42	2.4668	40.9	(1,-1,1)
36.53	2.4600	37.0	(2,0,0)
41.76	2.1628	100.0	(1,1,1)
43.56	2.0779	45.8	(2,-2,0)
47.39	1.9185	14.8	(2,0,1)
53.26	1.7199	6.4	(2,-2,1)
53.34	1.7177	5.7	(3,-1,0)
60.40	1.5326	13.1	(0,0,2)
60.68	1.5261	15.0	(2,2,0)
61.93	1.4984	53.8	(3,-1,1)
64.84	1.4379	1.9	(1,-1,2)
65.11	1.4326	2.9	(3,1,0)
67.63	1.3853	1.3	(3,-3,0)
68.51	1.3696	3.6	(1,1,2)
68.71	1.3661	2.7	(2,2,1)
72.69	1.3008	13.5	(2,0,2)
72.88	1.2978	11.4	(3,1,1)
75.28	1.2623	5.2	(3,-3,1)
75.35	1.2614	4.9	(4,-2,0)
77.37	1.2334	11.6	(2,-2,2)

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Energy Properties

Formation Energy/atom

-1.94788

eV/atom

Energy/atom

-5.85428

eV/atom

Energy above Hull

0.0427

eV/atom

Uncorrected Energy

-5.5108

eV/atom

Volume/atom

9.72

Å³

c/a Ratio

0.5945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

136.108

GPa

G_VRH

63.634

GPa

Young's Modulus E

165.163

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.139

Vickers Hardness Est.

6.330

GPa

Ductility

Brittle

Anisotropy

1.232

Lame λ

93.685

GPa

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

0.480

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2320

Homogeneous Poisson ν

0.2980

Debye Temperature

609.0

Sound Velocity

3,937.1

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (2)

aaacetmg aaadaxpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997031

Reference Citation

The crystal structure and related material properties of MgCuO2 were obtained from the Materials Project database (MP-ID: mp-997031, 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   5.15623387
_cell_length_b   5.15623387
_cell_length_c   3.06510900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.40935894
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuO2
_chemical_formula_sum   'Mg2 Cu2 O4'
_cell_volume   77.75828389
_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  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  O  O4  1  0.75000000  0.25000000  0.09630700  1.0
  O  O5  1  0.25000000  0.75000000  0.90369300  1.0
  O  O6  1  0.75000000  0.75000000  0.50000000  1.0
  O  O7  1  0.25000000  0.25000000  0.50000000  1.0

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