Mg7Cu2O9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760490 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg7Cu2O9

MP-ID

mp-760490

Elements

Sites

Density

4.2332

g/cm³

Volume

173.08

Å³

Cell a

7.9530

Cell b

7.9530

Cell c

7.3550

α Angle

89.90

β Angle

89.90

γ Angle

21.84

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
11.33	7.8090	1.2	(1,1,0)
12.03	7.3550	8.8	(0,0,1)
16.54	5.3587	11.1	(1,1,1)
16.57	5.3495	16.2	(1,1,-1)
22.78	3.9045	7.4	(2,2,0)
24.20	3.6775	1.8	(0,0,2)
25.82	3.4511	3.9	(2,2,1)
26.78	3.3292	5.2	(1,1,2)
26.81	3.3248	3.8	(1,1,-2)
30.20	2.9589	5.3	(1,0,0)
32.62	2.7448	6.8	(1,0,-1)
33.50	2.6747	1.9	(2,2,-2)
34.39	2.6080	1.6	(2,1,0)
36.55	2.4588	21.3	(2,1,1)
36.57	2.4574	1.5	(2,1,-1)
36.64	2.4525	10.6	(3,3,-1)
36.66	2.4517	10.6	(0,0,3)
39.07	2.3057	4.5	(1,0,2)
41.64	2.1687	3.8	(3,2,0)
42.48	2.1282	1.0	(2,1,2)
42.51	2.1265	100.0	(2,1,-2)
42.51	2.1264	50.0	(3,3,2)
43.52	2.0795	2.2	(3,2,-1)
43.56	2.0779	1.6	(2,2,3)

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Energy Properties

Formation Energy/atom

-2.51020

eV/atom

Energy/atom

-6.07372

eV/atom

Energy above Hull

0.0624

eV/atom

Uncorrected Energy

-5.7302

eV/atom

Volume/atom

9.62

Å³

c/a Ratio

0.9248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011590

μB/Å³

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

0.9580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9648

J/mol·K

Ω Parameter

2.4757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.519%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0144

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.728

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8720

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabywgw aaadxgbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760490

Reference Citation

The crystal structure and related material properties of Mg7Cu2O9 were obtained from the Materials Project database (MP-ID: mp-760490, 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

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Raw CIF Data

# generated using pymatgen
data_Mg7Cu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95303484
_cell_length_b   7.95303484
_cell_length_c   7.35498387
_cell_angle_alpha   89.90326328
_cell_angle_beta   89.90326328
_cell_angle_gamma   21.84178142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg7Cu2O9
_chemical_formula_sum   'Mg7 Cu2 O9'
_cell_volume   173.07809385
_cell_formula_units_Z   1
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  0.27636600  0.27636600  0.66904700  1.0
  Mg  Mg1  1  0.72363400  0.72363400  0.33095300  1.0
  Mg  Mg2  1  0.94469900  0.94469900  0.66583800  1.0
  Mg  Mg3  1  0.16588500  0.16588500  0.99706100  1.0
  Mg  Mg4  1  0.05530100  0.05530100  0.33416200  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.83411500  0.83411500  0.00293900  1.0
  Cu  Cu7  1  0.61130200  0.61130200  0.66588000  1.0
  Cu  Cu8  1  0.38869800  0.38869800  0.33412000  1.0
  O  O9  1  0.72393000  0.72393000  0.83587500  1.0
  O  O10  1  0.16801300  0.16801300  0.49631700  1.0
  O  O11  1  0.05395800  0.05395800  0.83674400  1.0
  O  O12  1  0.27607000  0.27607000  0.16412500  1.0
  O  O13  1  0.38931900  0.38931900  0.83352500  1.0
  O  O14  1  0.50000000  0.50000000  0.50000000  1.0
  O  O15  1  0.61068100  0.61068100  0.16647500  1.0
  O  O16  1  0.83198700  0.83198700  0.50368300  1.0
  O  O17  1  0.94604200  0.94604200  0.16325600  1.0

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