Mg(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044687 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Mg(CuO2)2

MP-ID

mp-1044687

Elements

Sites

Density

4.8478

g/cm³

Volume

147.56

Å³

Cell a

5.9072

Cell b

5.9072

Cell c

5.9072

α Angle

60.55

β Angle

60.55

γ Angle

60.55

Space Group

R3m

Point Group

Crystal System

Trigonal

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
18.27	4.8563	18.1	(1,0,0)
18.47	4.8032	62.4	(1,1,1)
21.18	4.1940	20.9	(1,1,0)
30.01	2.9780	7.6	(1,0,-1)
30.26	2.9534	16.1	(1,1,2)
30.26	2.9534	32.3	(2,1,1)
35.36	2.5387	100.0	(1,1,-1)
35.47	2.5310	84.3	(2,1,0)
35.69	2.5159	38.7	(2,2,1)
37.02	2.4281	7.4	(0,0,2)
37.02	2.4281	14.7	(2,0,0)
37.45	2.4016	4.1	(2,2,2)
43.14	2.0970	61.5	(2,2,0)
47.04	1.9320	1.1	(2,0,-1)
47.30	1.9218	1.4	(1,1,3)
47.30	1.9218	2.8	(3,1,1)
47.56	1.9119	2.0	(3,2,2)
48.37	1.8819	3.3	(2,1,-1)
48.71	1.8694	3.1	(2,1,3)
48.71	1.8694	6.2	(3,2,1)
53.28	1.7194	1.2	(2,-1,-1)
53.44	1.7146	15.6	(3,1,0)
53.92	1.7005	1.4	(3,3,2)
56.88	1.6188	20.8	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.42929

eV/atom

Energy/atom

-5.66082

eV/atom

Energy above Hull

0.0651

eV/atom

Uncorrected Energy

-5.2683

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0285

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013750

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

0.519

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachllc aaadbdhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044687

Reference Citation

The crystal structure and related material properties of Mg(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1044687, 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_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90722660
_cell_length_b   5.90722660
_cell_length_c   5.90722710
_cell_angle_alpha   60.54684997
_cell_angle_beta   60.54684997
_cell_angle_gamma   60.54684861
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg2 Cu4 O8'
_cell_volume   147.56003230
_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  0.01155100  0.01155100  0.01155100  1.0
  Mg  Mg1  1  0.62524800  0.62524800  0.62524800  1.0
  Cu  Cu2  1  0.24440000  0.24440000  0.24440000  1.0
  Cu  Cu3  1  0.62613900  0.12287400  0.62613900  1.0
  Cu  Cu4  1  0.62613900  0.62613900  0.12287400  1.0
  Cu  Cu5  1  0.12287400  0.62613900  0.62613900  1.0
  O  O6  1  0.83648000  0.37677000  0.37677000  1.0
  O  O7  1  0.37677000  0.37677000  0.83648000  1.0
  O  O8  1  0.37677000  0.83648000  0.37677000  1.0
  O  O9  1  0.37525700  0.37525700  0.37525700  1.0
  O  O10  1  0.87356300  0.87356300  0.87356300  1.0
  O  O11  1  0.86835800  0.41809700  0.86835800  1.0
  O  O12  1  0.86835800  0.86835800  0.41809700  1.0
  O  O13  1  0.41809700  0.86835800  0.86835800  1.0

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