Mg(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041494 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Mg(CuO2)2

MP-ID

mp-1041494

Elements

Sites

Density

4.9009

g/cm³

Volume

145.96

Å³

Cell a

5.8650

Cell b

5.8650

Cell c

5.8650

α Angle

118.43

β Angle

118.32

γ Angle

92.83

Space Group

Imma

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
18.39	4.8254	20.9	(0,1,-1)
18.41	4.8202	10.1	(1,0,-1)
21.98	4.0433	7.7	(1,1,-1)
29.71	3.0067	40.9	(1,-1,1)
29.76	3.0016	2.3	(1,-1,-1)
30.52	2.9289	55.3	(1,1,-2)
35.18	2.5511	41.4	(1,-2,1)
35.21	2.5487	100.0	(2,-1,-1)
36.53	2.4597	55.3	(1,2,-2)
36.54	2.4590	18.8	(2,1,-2)
37.27	2.4127	1.7	(0,2,-2)
37.31	2.4101	5.4	(2,0,-2)
42.56	2.1242	17.0	(2,-2,0)
44.83	2.0217	7.6	(2,2,-2)
46.77	1.9425	2.6	(2,-1,-2)
48.40	1.8805	8.5	(3,-1,-1)
49.96	1.8255	1.1	(2,2,-3)
53.24	1.7205	11.3	(1,-3,2)
53.30	1.7186	10.0	(3,-1,-2)
54.74	1.6768	12.2	(3,1,-3)
56.35	1.6326	31.7	(2,-3,1)
56.39	1.6316	14.4	(3,-2,-1)
57.28	1.6085	10.5	(0,3,-3)
57.35	1.6067	3.0	(3,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.40099

eV/atom

Energy/atom

-5.63252

eV/atom

Energy above Hull

0.0934

eV/atom

Uncorrected Energy

-5.2400

eV/atom

Volume/atom

10.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3460

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009220

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

0.500

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachgsi aaadeeml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041494

Reference Citation

The crystal structure and related material properties of Mg(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1041494, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86500225
_cell_length_b   5.86500225
_cell_length_c   5.86500225
_cell_angle_alpha   118.43467495
_cell_angle_beta   118.31981507
_cell_angle_gamma   92.83448037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg2 Cu4 O8'
_cell_volume   145.96150379
_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  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.13555000  0.88555000  0.25000000  1.0
  Cu  Cu3  1  0.86445000  0.11445000  0.75000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.73772100  0.25795300  0.02023100  1.0
  O  O7  1  0.71849700  0.24278500  0.47571300  1.0
  O  O8  1  0.73772100  0.71749000  0.47976900  1.0
  O  O9  1  0.26707200  0.24278500  0.02428700  1.0
  O  O10  1  0.73292800  0.75721500  0.97571300  1.0
  O  O11  1  0.28150300  0.75721500  0.52428700  1.0
  O  O12  1  0.26227900  0.28251000  0.52023100  1.0
  O  O13  1  0.26227900  0.74204700  0.97976900  1.0

Get direct link