Mg(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041784 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Mg(CuO2)2

MP-ID

mp-1041784

Elements

Sites

Density

4.8866

g/cm³

Volume

292.78

Å³

Cell a

5.0485

Cell b

5.7533

Cell c

10.0800

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
17.60	5.0400	100.0	(0,0,2)
19.67	4.5140	1.4	(1,0,1)
25.07	3.5514	3.2	(1,1,1)
29.46	3.0315	1.9	(1,1,2)
30.82	2.9014	1.3	(0,1,3)
31.09	2.8766	1.1	(0,2,0)
35.57	2.5242	14.1	(2,0,0)
35.63	2.5200	10.7	(0,0,4)
35.69	2.5156	5.9	(1,1,3)
35.93	2.4994	26.7	(1,2,0)
37.06	2.4259	2.9	(1,2,1)
39.95	2.2570	23.5	(2,0,2)
40.28	2.2392	48.7	(1,2,2)
44.91	2.0182	3.3	(2,0,3)
45.22	2.0054	7.3	(1,2,3)
47.76	1.9044	4.3	(2,1,3)
51.22	1.7834	19.9	(2,0,4)
51.50	1.7746	39.3	(1,2,4)
54.63	1.6800	1.4	(0,0,6)
58.34	1.5817	1.4	(1,3,3)
64.11	1.4525	15.8	(3,2,0)
64.20	1.4507	1.0	(0,2,6)
64.82	1.4383	8.1	(0,4,0)
66.90	1.3986	5.2	(2,0,6)

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Energy Properties

Formation Energy/atom

-1.35087

eV/atom

Energy/atom

-5.58241

eV/atom

Energy above Hull

0.1435

eV/atom

Uncorrected Energy

-5.1898

eV/atom

Volume/atom

10.46

Å³

c/a Ratio

1.9966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0526

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048000

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

0.467

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachhdh aaadyulm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041784

Reference Citation

The crystal structure and related material properties of Mg(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1041784, 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   5.04848100
_cell_length_b   5.75328300
_cell_length_c   10.07995400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg4 Cu8 O16'
_cell_volume   292.77569024
_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  0.84316400  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.15683600  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.51566600  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.48433400  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.51519500  0.50000000  0.23303600  1.0
  Cu  Cu5  1  0.51519500  0.50000000  0.76696400  1.0
  Cu  Cu6  1  0.48480500  0.00000000  0.26696400  1.0
  Cu  Cu7  1  0.48480500  0.00000000  0.73303600  1.0
  Cu  Cu8  1  0.00000000  0.25000000  0.25000000  1.0
  Cu  Cu9  1  0.00000000  0.75000000  0.75000000  1.0
  Cu  Cu10  1  0.00000000  0.75000000  0.25000000  1.0
  Cu  Cu11  1  0.00000000  0.25000000  0.75000000  1.0
  O  O12  1  0.86034800  0.50000000  0.14467800  1.0
  O  O13  1  0.86034800  0.50000000  0.85532200  1.0
  O  O14  1  0.13965200  0.00000000  0.35532200  1.0
  O  O15  1  0.13965200  0.00000000  0.64467800  1.0
  O  O16  1  0.19826800  0.50000000  0.34555300  1.0
  O  O17  1  0.19826800  0.50000000  0.65444700  1.0
  O  O18  1  0.80173200  0.00000000  0.15444700  1.0
  O  O19  1  0.80173200  0.00000000  0.84555300  1.0
  O  O20  1  0.66508500  0.25288600  0.36813500  1.0
  O  O21  1  0.66508500  0.74711400  0.63186500  1.0
  O  O22  1  0.33491500  0.75288600  0.13186500  1.0
  O  O23  1  0.33491500  0.24711400  0.86813500  1.0
  O  O24  1  0.33491500  0.24711400  0.13186500  1.0
  O  O25  1  0.33491500  0.75288600  0.86813500  1.0
  O  O26  1  0.66508500  0.74711400  0.36813500  1.0
  O  O27  1  0.66508500  0.25288600  0.63186500  1.0

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