Mg2Cu9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045653 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Cu9O13

MP-ID

mp-1045653

Elements

Sites

Density

5.9063

g/cm³

Volume

232.93

Å³

Cell a

5.1348

Cell b

5.1348

Cell c

16.2201

α Angle

81.91

β Angle

81.91

γ Angle

33.41

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
5.51	16.0439	5.2	(0,0,1)
11.03	8.0220	100.0	(0,0,2)
16.58	5.3480	3.9	(0,0,3)
18.24	4.8647	9.5	(1,1,0)
19.83	4.4763	1.9	(1,1,-1)
19.91	4.4604	6.5	(1,1,2)
22.16	4.0110	5.9	(0,0,4)
22.73	3.9124	1.2	(1,1,-2)
27.80	3.2088	2.0	(0,0,5)
30.91	2.8930	13.1	(1,1,-4)
31.05	2.8802	9.1	(1,1,5)
31.67	2.8249	6.7	(1,0,0)
31.93	2.8026	8.8	(1,0,1)
32.41	2.7620	12.2	(1,0,-1)
33.17	2.7009	20.5	(1,0,2)
34.10	2.6296	27.7	(1,0,-2)
35.29	2.5431	18.1	(1,0,3)
35.71	2.5141	72.2	(1,1,-5)
35.87	2.5038	78.4	(1,1,6)
36.54	2.4590	48.7	(2,2,1)
36.60	2.4550	30.4	(1,0,-3)
36.96	2.4323	4.2	(2,2,0)
37.01	2.4289	2.9	(2,2,2)
38.18	2.3574	16.6	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.15562

eV/atom

Energy/atom

-5.50884

eV/atom

Energy above Hull

0.1089

eV/atom

Uncorrected Energy

-5.1367

eV/atom

Volume/atom

9.71

Å³

c/a Ratio

3.1589

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8746

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

3.7151

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8351

smaller = more stable mixing

VEC

6.458

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachmwf aaadxdec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045653

Reference Citation

The crystal structure and related material properties of Mg2Cu9O13 were obtained from the Materials Project database (MP-ID: mp-1045653, 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_Mg2Cu9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13480282
_cell_length_b   5.13480282
_cell_length_c   16.22009226
_cell_angle_alpha   81.90681956
_cell_angle_beta   81.90681956
_cell_angle_gamma   33.41154247
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cu9O13
_chemical_formula_sum   'Mg2 Cu9 O13'
_cell_volume   232.93390534
_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  0.78500400  0.78500400  0.22761700  1.0
  Mg  Mg1  1  0.21499600  0.21499600  0.77238300  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.35489200  0.35489200  0.04061500  1.0
  Cu  Cu4  1  0.64510800  0.64510800  0.95938500  1.0
  Cu  Cu5  1  0.25017400  0.25017400  0.41849600  1.0
  Cu  Cu6  1  0.74982600  0.74982600  0.58150400  1.0
  Cu  Cu7  1  0.06538000  0.06538000  0.12400200  1.0
  Cu  Cu8  1  0.93462000  0.93462000  0.87599800  1.0
  Cu  Cu9  1  0.00791300  0.00791300  0.33140100  1.0
  Cu  Cu10  1  0.99208700  0.99208700  0.66859900  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.14219500  0.14219500  0.22724900  1.0
  O  O13  1  0.85780500  0.85780500  0.77275100  1.0
  O  O14  1  0.70091600  0.70091600  0.07113400  1.0
  O  O15  1  0.29908400  0.29908400  0.92886600  1.0
  O  O16  1  0.41574700  0.41574700  0.14596600  1.0
  O  O17  1  0.58425300  0.58425300  0.85403400  1.0
  O  O18  1  0.37027200  0.37027200  0.31461200  1.0
  O  O19  1  0.62972800  0.62972800  0.68538800  1.0
  O  O20  1  0.60895900  0.60895900  0.38762300  1.0
  O  O21  1  0.39104100  0.39104100  0.61237700  1.0
  O  O22  1  0.86805900  0.86805900  0.46984700  1.0
  O  O23  1  0.13194100  0.13194100  0.53015300  1.0

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