Mg(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047355 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Mg(CuO2)2

MP-ID

mp-1047355

Elements

Sites

Density

5.4058

g/cm³

Volume

132.33

Å³

Cell a

5.0446

Cell b

5.0446

Cell c

9.3213

α Angle

90.00

β Angle

90.00

γ Angle

146.09

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
19.04	4.6607	47.8	(0,0,2)
20.73	4.2852	20.5	(1,-1,1)
26.59	3.3523	2.6	(1,-1,2)
31.80	2.8142	38.7	(1,0,0)
33.26	2.6941	20.2	(1,0,1)
34.33	2.6124	100.0	(1,-1,3)
37.27	2.4127	24.5	(2,-2,0)
37.33	2.4091	17.8	(1,0,2)
41.60	2.1710	42.8	(2,-1,0)
42.18	2.1426	7.4	(2,-2,2)
42.77	2.1144	40.5	(2,-1,1)
43.11	2.0984	11.3	(1,-1,4)
43.38	2.0858	15.0	(1,0,3)
46.12	1.9680	51.6	(2,-1,2)
50.87	1.7948	6.4	(1,0,4)
51.34	1.7796	14.0	(2,-1,3)
52.63	1.7390	12.9	(1,-1,5)
57.07	1.6138	1.2	(3,-2,0)
58.00	1.5902	6.1	(3,-2,1)
58.07	1.5885	4.2	(2,-1,4)
58.21	1.5850	1.5	(3,-3,1)
59.48	1.5542	23.9	(1,0,5)
59.50	1.5536	12.1	(0,0,6)
60.73	1.5250	12.7	(3,-2,2)

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Energy Properties

Formation Energy/atom

-1.40500

eV/atom

Energy/atom

-5.63653

eV/atom

Energy above Hull

0.0894

eV/atom

Uncorrected Energy

-5.2440

eV/atom

Volume/atom

9.45

Å³

c/a Ratio

1.8478

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.6824

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.857%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8785

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.633

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachpjp aaadbxmv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047355

Reference Citation

The crystal structure and related material properties of Mg(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1047355, 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(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04462426
_cell_length_b   5.04462426
_cell_length_c   9.32132500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.09256529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg2 Cu4 O8'
_cell_volume   132.32896649
_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  0.60780700  0.39219300  0.75000000  1.0
  Mg  Mg1  1  0.39219300  0.60780700  0.25000000  1.0
  Cu  Cu2  1  0.13274700  0.86725300  0.07082400  1.0
  Cu  Cu3  1  0.86725300  0.13274700  0.92917600  1.0
  Cu  Cu4  1  0.13274700  0.86725300  0.42917600  1.0
  Cu  Cu5  1  0.86725300  0.13274700  0.57082400  1.0
  O  O6  1  0.78008200  0.21991800  0.38594800  1.0
  O  O7  1  0.21991800  0.78008200  0.61405200  1.0
  O  O8  1  0.21991800  0.78008200  0.88594800  1.0
  O  O9  1  0.78008200  0.21991800  0.11405200  1.0
  O  O10  1  0.04056900  0.95943100  0.25000000  1.0
  O  O11  1  0.95943100  0.04056900  0.75000000  1.0
  O  O12  1  0.50000000  0.50000000  0.00000000  1.0
  O  O13  1  0.50000000  0.50000000  0.50000000  1.0

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