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Mg2Cu5O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757254 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula
Mg2Cu5O7
MP-ID
mp-757254
Elements
3
Sites
84
Density
5.5038
g/cm³
Volume
865.91
ų
Cell a
4.0382
Å
Cell b
9.4362
Å
Cell c
22.7241
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
3.89 22.7241 3.9 (0,0,1)
9.37 9.4362 1.7 (0,1,0)
10.15 8.7147 1.1 (0,1,1)
15.00 5.9070 1.1 (0,1,3)
18.81 4.7181 9.6 (0,2,0)
23.97 3.7125 17.6 (1,1,0)
27.48 3.2463 11.3 (0,0,7)
29.09 3.0697 20.8 (0,1,7)
33.51 2.6744 33.2 (0,2,7)
35.48 2.5301 73.8 (1,0,7)
36.20 2.4815 67.2 (1,3,0)
36.78 2.4438 4.6 (1,1,7)
38.15 2.3591 5.1 (0,4,0)
39.91 2.2590 100.0 (0,3,7)
40.45 2.2297 6.1 (1,2,7)
44.89 2.0191 56.7 (2,0,0)
46.04 1.9715 4.8 (1,3,7)
47.65 1.9084 15.0 (0,4,7)
49.08 1.8563 1.7 (2,2,0)
53.08 1.7254 3.0 (1,4,7)
53.44 1.7145 3.1 (2,0,7)
53.60 1.7097 2.1 (1,5,0)
54.39 1.6869 6.2 (2,1,7)
56.39 1.6316 1.2 (0,5,7)
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Energy Properties

Formation Energy/atom
-1.47857
eV/atom
Energy/atom
-5.64948
eV/atom
Energy above Hull
0.0629
eV/atom
Uncorrected Energy
-5.3060
eV/atom
Volume/atom
10.31
ų
c/a Ratio
5.6273

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0690
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9923
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2498
J/mol·K
Ω Parameter
2.6044
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.481%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8748
smaller = more stable mixing
VEC
6.214
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.041
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9032
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.483
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Related Tasks

Related computation task IDs (1)
aaaefgnm

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-757254
Reference Citation

The crystal structure and related material properties of Mg2Cu5O7 were obtained from the Materials Project database (MP-ID: mp-757254, 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
Raw CIF Data 
# generated using pymatgen
data_Mg2Cu5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03821200
_cell_length_b   9.43620300
_cell_length_c   22.72404800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cu5O7
_chemical_formula_sum   'Mg12 Cu30 O42'
_cell_volume   865.90867027
_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  0.00000000  0.50000000  0.19623600  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.33892900  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.48158600  1.0
  Mg  Mg3  1  0.00000000  0.50000000  0.62426800  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.76715000  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.91009000  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.05335100  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.08962800  1.0
  Mg  Mg8  1  0.50000000  0.00000000  0.23228000  1.0
  Mg  Mg9  1  0.50000000  0.00000000  0.37496900  1.0
  Mg  Mg10  1  0.50000000  0.00000000  0.80475000  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.51868900  1.0
  Cu  Cu12  1  0.00000000  0.83441700  0.02586300  1.0
  Cu  Cu13  1  0.00000000  0.83543400  0.16758500  1.0
  Cu  Cu14  1  0.00000000  0.16558300  0.02586300  1.0
  Cu  Cu15  1  0.00000000  0.83555300  0.31042700  1.0
  Cu  Cu16  1  0.00000000  0.16456600  0.16758500  1.0
  Cu  Cu17  1  0.00000000  0.83587300  0.45322000  1.0
  Cu  Cu18  1  0.00000000  0.16444700  0.31042700  1.0
  Cu  Cu19  1  0.00000000  0.83543400  0.59670000  1.0
  Cu  Cu20  1  0.00000000  0.16412700  0.45322000  1.0
  Cu  Cu21  1  0.00000000  0.83448900  0.74016900  1.0
  Cu  Cu22  1  0.00000000  0.16456600  0.59670000  1.0
  Cu  Cu23  1  0.00000000  0.16551100  0.74016900  1.0
  Cu  Cu24  1  0.00000000  0.83532900  0.88259000  1.0
  Cu  Cu25  1  0.00000000  0.16467100  0.88259000  1.0
  Cu  Cu26  1  0.50000000  0.33534400  0.11778000  1.0
  Cu  Cu27  1  0.50000000  0.66465600  0.11778000  1.0
  Cu  Cu28  1  0.50000000  0.00000000  0.66294600  1.0
  Cu  Cu29  1  0.50000000  0.33547500  0.26070500  1.0
  Cu  Cu30  1  0.50000000  0.33557500  0.40357100  1.0
  Cu  Cu31  1  0.50000000  0.66442500  0.40357100  1.0
  Cu  Cu32  1  0.50000000  0.66452500  0.26070500  1.0
  Cu  Cu33  1  0.50000000  0.00000000  0.94897300  1.0
  Cu  Cu34  1  0.50000000  0.33563600  0.54497000  1.0
  Cu  Cu35  1  0.50000000  0.33593300  0.68908100  1.0
  Cu  Cu36  1  0.50000000  0.66436400  0.54497000  1.0
  Cu  Cu37  1  0.50000000  0.66406700  0.68908100  1.0
  Cu  Cu38  1  0.50000000  0.33520900  0.83045500  1.0
  Cu  Cu39  1  0.50000000  0.33645500  0.97531300  1.0
  Cu  Cu40  1  0.50000000  0.66479100  0.83045500  1.0
  Cu  Cu41  1  0.50000000  0.66354500  0.97531300  1.0
  O  O42  1  0.00000000  0.00000000  0.07469400  1.0
  O  O43  1  0.00000000  0.00000000  0.21707200  1.0
  O  O44  1  0.00000000  0.00000000  0.35994400  1.0
  O  O45  1  0.00000000  0.00000000  0.50270600  1.0
  O  O46  1  0.00000000  0.34651200  0.12682800  1.0
  O  O47  1  0.00000000  0.34630400  0.26957100  1.0
  O  O48  1  0.00000000  0.00000000  0.64525600  1.0
  O  O49  1  0.00000000  0.34588800  0.41221300  1.0
  O  O50  1  0.00000000  0.00000000  0.78898000  1.0
  O  O51  1  0.00000000  0.34539500  0.55536700  1.0
  O  O52  1  0.00000000  0.00000000  0.93119700  1.0
  O  O53  1  0.00000000  0.34582300  0.69803900  1.0
  O  O54  1  0.00000000  0.34547700  0.84121500  1.0
  O  O55  1  0.00000000  0.34613000  0.98412700  1.0
  O  O56  1  0.00000000  0.65369600  0.26957100  1.0
  O  O57  1  0.00000000  0.65411200  0.41221300  1.0
  O  O58  1  0.00000000  0.65348800  0.12682800  1.0
  O  O59  1  0.00000000  0.65460500  0.55536700  1.0
  O  O60  1  0.00000000  0.65417700  0.69803900  1.0
  O  O61  1  0.00000000  0.65452300  0.84121500  1.0
  O  O62  1  0.00000000  0.65387000  0.98412700  1.0
  O  O63  1  0.50000000  0.84179800  0.01844100  1.0
  O  O64  1  0.50000000  0.84595600  0.15918100  1.0
  O  O65  1  0.50000000  0.84622200  0.44441900  1.0
  O  O66  1  0.50000000  0.84631000  0.30167700  1.0
  O  O67  1  0.50000000  0.15820200  0.01844100  1.0
  O  O68  1  0.50000000  0.15404400  0.15918100  1.0
  O  O69  1  0.50000000  0.50000000  0.06832700  1.0
  O  O70  1  0.50000000  0.84318100  0.58673800  1.0
  O  O71  1  0.50000000  0.84268000  0.73191100  1.0
  O  O72  1  0.50000000  0.15369000  0.30167700  1.0
  O  O73  1  0.50000000  0.15377800  0.44441900  1.0
  O  O74  1  0.50000000  0.50000000  0.21120300  1.0
  O  O75  1  0.50000000  0.50000000  0.35408600  1.0
  O  O76  1  0.50000000  0.84290900  0.87270000  1.0
  O  O77  1  0.50000000  0.15681900  0.58673800  1.0
  O  O78  1  0.50000000  0.15732000  0.73191100  1.0
  O  O79  1  0.50000000  0.50000000  0.49534400  1.0
  O  O80  1  0.50000000  0.50000000  0.63931300  1.0
  O  O81  1  0.50000000  0.50000000  0.78111600  1.0
  O  O82  1  0.50000000  0.15709100  0.87270000  1.0
  O  O83  1  0.50000000  0.50000000  0.92520400  1.0
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