Mg2Cu2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076527 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Mg2Cu2O5

MP-ID

mp-1076527

Elements

Sites

Density

4.5299

g/cm³

Volume

187.47

Å³

Cell a

7.8247

Cell b

7.8247

Cell c

7.8247

α Angle

141.39

β Angle

140.80

γ Angle

56.20

Space Group

Ima2

Point Group

mm2

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
12.83	6.9025	2.0	(1,1,-1)
18.31	4.8449	2.0	(0,1,0)
24.15	3.6849	47.8	(0,0,1)
25.81	3.4513	17.9	(2,2,-2)
27.44	3.2507	10.5	(1,1,0)
34.16	2.6246	29.4	(1,-1,1)
34.68	2.5870	25.9	(1,-1,-1)
35.64	2.5189	100.0	(2,2,-1)
36.63	2.4533	3.4	(2,0,0)
36.90	2.4359	10.3	(2,3,-2)
39.37	2.2884	3.0	(0,1,1)
43.31	2.0891	3.2	(3,1,-1)
43.37	2.0863	4.7	(2,1,0)
43.69	2.0720	1.1	(1,2,0)
43.73	2.0700	5.5	(1,3,-1)
46.53	1.9516	4.8	(3,3,-2)
49.47	1.8424	29.6	(0,0,2)
51.33	1.7801	7.4	(1,1,1)
51.44	1.7764	1.4	(2,3,-1)
52.92	1.7302	2.4	(4,2,-2)
53.07	1.7256	13.4	(4,4,-4)
55.43	1.6575	1.8	(1,-1,2)
56.13	1.6385	2.0	(1,-1,-2)
56.63	1.6253	6.9	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.67459

eV/atom

Energy/atom

-5.69672

eV/atom

Energy above Hull

0.1629

eV/atom

Uncorrected Energy

-5.3151

eV/atom

Volume/atom

10.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3855

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

2.2504

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9328

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.975

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.435

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (2)

aaacjgnr aaadxuus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076527

Reference Citation

The crystal structure and related material properties of Mg2Cu2O5 were obtained from the Materials Project database (MP-ID: mp-1076527, 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_Mg2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82467798
_cell_length_b   7.82467798
_cell_length_c   7.82467798
_cell_angle_alpha   141.38751937
_cell_angle_beta   140.80299271
_cell_angle_gamma   56.19541888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cu2O5
_chemical_formula_sum   'Mg4 Cu4 O10'
_cell_volume   187.46626573
_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  0.41338200  0.87971500  0.53063600  1.0
  Mg  Mg1  1  0.65092100  0.12028500  0.53366700  1.0
  Mg  Mg2  1  0.91338200  0.38274600  0.53366700  1.0
  Mg  Mg3  1  0.15092100  0.61725400  0.53063600  1.0
  Cu  Cu4  1  0.98028400  0.00000000  0.98028400  1.0
  Cu  Cu5  1  0.48028400  0.50000000  0.98028400  1.0
  Cu  Cu6  1  0.80519100  0.77636800  0.08155900  1.0
  Cu  Cu7  1  0.30519100  0.22363200  0.02882300  1.0
  O  O8  1  0.78076800  0.77783200  0.47322000  1.0
  O  O9  1  0.69538800  0.22216800  0.00293600  1.0
  O  O10  1  0.28076800  0.80754800  0.00293600  1.0
  O  O11  1  0.19538800  0.19245200  0.47322000  1.0
  O  O12  1  0.78753800  0.73953200  0.79777700  1.0
  O  O13  1  0.05824500  0.26046800  0.04800600  1.0
  O  O14  1  0.28753800  0.48976100  0.04800600  1.0
  O  O15  1  0.55824500  0.51023900  0.79777700  1.0
  O  O16  1  0.16428200  0.86671700  0.53100000  1.0
  O  O17  1  0.66428200  0.13328300  0.29756500  1.0

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