Mg(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042297 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg(CuO2)2

MP-ID

mp-1042297

Elements

Sites

Density

4.6923

g/cm³

Volume

152.45

Å³

Cell a

2.8798

Cell b

7.8986

Cell c

7.3280

α Angle

69.85

β Angle

78.87

γ Angle

79.86

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
12.02	7.3626	60.1	(0,1,0)
13.00	6.8087	13.8	(0,0,1)
14.61	6.0640	29.0	(0,1,1)
20.42	4.3502	77.1	(0,1,-1)
23.49	3.7874	33.8	(0,2,1)
25.04	3.5560	6.5	(0,1,2)
26.18	3.4044	16.5	(0,0,2)
29.46	3.0320	100.0	(0,2,2)
31.11	2.8747	24.4	(0,2,-1)
31.99	2.7981	1.1	(1,1,1)
32.33	2.7695	30.4	(0,1,-2)
32.74	2.7356	3.0	(1,0,1)
32.78	2.7321	3.3	(1,1,0)
34.64	2.5895	2.9	(0,3,1)
35.57	2.5236	18.1	(1,-1,0)
35.77	2.5100	15.3	(1,2,1)
36.34	2.4723	38.6	(1,0,-1)
36.46	2.4646	37.8	(1,1,2)
36.62	2.4542	22.0	(0,3,0)
37.53	2.3965	33.3	(0,1,3)
37.67	2.3880	6.5	(0,3,2)
37.79	2.3808	16.2	(1,-1,1)
37.94	2.3716	17.9	(1,2,0)
38.27	2.3521	5.0	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-1.30229

eV/atom

Energy/atom

-5.53382

eV/atom

Energy above Hull

0.1921

eV/atom

Uncorrected Energy

-5.1413

eV/atom

Volume/atom

10.89

Å³

c/a Ratio

2.5447

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1270

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013950

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

0.434

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachhxe aaadxhkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042297

Reference Citation

The crystal structure and related material properties of Mg(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1042297, 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   2.87975145
_cell_length_b   7.89861980
_cell_length_c   7.32801318
_cell_angle_alpha   69.85200708
_cell_angle_beta   78.87402919
_cell_angle_gamma   79.85711174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg2 Cu4 O8'
_cell_volume   152.45095768
_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  0.32319700  0.15904200  0.20769100  1.0
  Mg  Mg1  1  0.68117400  0.81998400  0.82304300  1.0
  Cu  Cu2  1  0.61395900  0.17979500  0.60596700  1.0
  Cu  Cu3  1  0.14352100  0.51245600  0.19612100  1.0
  Cu  Cu4  1  0.85611200  0.46569900  0.83913200  1.0
  Cu  Cu5  1  0.38878000  0.79835800  0.42609300  1.0
  O  O6  1  0.86480200  0.67983200  0.59155400  1.0
  O  O7  1  0.44652000  0.31489100  0.81170400  1.0
  O  O8  1  0.55327300  0.66044100  0.22698300  1.0
  O  O9  1  0.13769600  0.29817700  0.44109900  1.0
  O  O10  1  0.13649600  0.01210000  0.72659200  1.0
  O  O11  1  0.77303300  0.34713100  0.12379700  1.0
  O  O12  1  0.86793600  0.96775400  0.30260400  1.0
  O  O13  1  0.22981100  0.63114100  0.90906100  1.0

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