Mg(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1049224 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Mg(CuO2)2

MP-ID

mp-1049224

Elements

Sites

Density

4.8594

g/cm³

Volume

441.63

Å³

Cell a

5.9444

Cell b

5.9443

Cell c

17.7295

α Angle

59.80

β Angle

59.80

γ Angle

60.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.22	5.1480	4.0	(1,1,2)
17.23	5.1478	4.0	(1,0,1)
17.23	5.1477	4.0	(0,1,1)
18.30	4.8490	24.6	(1,1,3)
18.30	4.8487	3.0	(1,0,2)
18.30	4.8486	3.0	(1,1,1)
18.30	4.8485	3.0	(0,1,2)
18.30	4.8485	24.6	(1,0,0)
18.30	4.8485	24.7	(0,1,0)
18.44	4.8108	100.0	(0,0,3)
21.20	4.1911	3.6	(1,1,4)
21.20	4.1909	6.2	(1,0,3)
21.20	4.1907	6.2	(0,1,3)
21.20	4.1907	6.2	(1,1,0)
21.20	4.1906	3.6	(0,1,-1)
21.20	4.1906	3.6	(1,0,-1)
25.34	3.5151	2.1	(1,1,5)
25.34	3.5148	2.1	(0,1,-2)
25.34	3.5147	2.1	(1,0,-2)
30.07	2.9722	4.8	(2,1,3)
30.07	2.9721	4.8	(1,2,3)
30.07	2.9720	4.8	(1,-1,0)
30.25	2.9548	20.2	(1,1,6)
30.25	2.9546	20.2	(0,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.41975

eV/atom

Energy/atom

-5.65128

eV/atom

Energy above Hull

0.0746

eV/atom

Uncorrected Energy

-5.2587

eV/atom

Volume/atom

10.51

Å³

c/a Ratio

2.9826

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.6927

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028740

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

0.512

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaadzoor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1049224

Reference Citation

The crystal structure and related material properties of Mg(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1049224, 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   5.94437101
_cell_length_b   5.94425588
_cell_length_c   17.72951204
_cell_angle_alpha   59.80137866
_cell_angle_beta   59.79965464
_cell_angle_gamma   59.99587280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg6 Cu12 O24'
_cell_volume   441.62702384
_cell_formula_units_Z   6
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  0.11798300  0.11812600  0.04864400  1.0
  Mg  Mg1  1  0.11944400  0.11959400  0.38050100  1.0
  Mg  Mg2  1  0.49871600  0.49872000  0.33465600  1.0
  Mg  Mg3  1  0.12064200  0.12065100  0.71269900  1.0
  Mg  Mg4  1  0.49886700  0.49876900  0.00109700  1.0
  Mg  Mg5  1  0.87725100  0.87722600  0.62278600  1.0
  Cu  Cu6  1  0.49884000  0.49884200  0.16688000  1.0
  Cu  Cu7  1  0.49892700  0.00166700  0.16685100  1.0
  Cu  Cu8  1  0.49978700  0.49980500  0.49962100  1.0
  Cu  Cu9  1  0.00175800  0.49888400  0.16684900  1.0
  Cu  Cu10  1  0.49988100  0.00148900  0.49961900  1.0
  Cu  Cu11  1  0.50075500  0.50076200  0.66591700  1.0
  Cu  Cu12  1  0.87992800  0.87982800  0.28677900  1.0
  Cu  Cu13  1  0.49894900  0.49894900  0.83403200  1.0
  Cu  Cu14  1  0.00146500  0.49990700  0.49961300  1.0
  Cu  Cu15  1  0.49895300  0.99986700  0.83404800  1.0
  Cu  Cu16  1  0.99989900  0.49895500  0.83404700  1.0
  Cu  Cu17  1  0.87754000  0.87746900  0.95580700  1.0
  O  O18  1  0.25625800  0.25642500  0.09202000  1.0
  O  O19  1  0.25605600  0.25638200  0.24373300  1.0
  O  O20  1  0.25639000  0.71111600  0.09213500  1.0
  O  O21  1  0.71101900  0.25653400  0.09214300  1.0
  O  O22  1  0.25522200  0.25524700  0.42524300  1.0
  O  O23  1  0.28587900  0.74648700  0.24020600  1.0
  O  O24  1  0.25744100  0.25756100  0.57573900  1.0
  O  O25  1  0.74666500  0.28583400  0.24019300  1.0
  O  O26  1  0.74603700  0.74559200  0.08758400  1.0
  O  O27  1  0.25522500  0.71398700  0.42523900  1.0
  O  O28  1  0.71390800  0.25527900  0.42523400  1.0
  O  O29  1  0.74675300  0.74656200  0.24032900  1.0
  O  O30  1  0.26369200  0.26339200  0.75346800  1.0
  O  O31  1  0.28920600  0.73934200  0.57728600  1.0
  O  O32  1  0.73937100  0.28922100  0.57726700  1.0
  O  O33  1  0.25855400  0.25849700  0.90811800  1.0
  O  O34  1  0.74729300  0.74724900  0.41954900  1.0
  O  O35  1  0.26358000  0.71273900  0.75334000  1.0
  O  O36  1  0.71265100  0.26337400  0.75339900  1.0
  O  O37  1  0.73947800  0.73944400  0.57729200  1.0
  O  O38  1  0.27766200  0.74696000  0.90960200  1.0
  O  O39  1  0.74676000  0.27754400  0.90965900  1.0
  O  O40  1  0.73871100  0.73877100  0.76120400  1.0
  O  O41  1  0.74660600  0.74694900  0.90957100  1.0

Get direct link