Mg4Cu11O15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776258 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg4Cu11O15

MP-ID

mp-776258

Elements

Sites

Density

5.4764

g/cm³

Volume

628.40

Å³

Cell a

4.0344

Cell b

9.5638

Cell c

16.2864

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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
5.43	16.2864	9.0	(0,0,1)
9.25	9.5638	4.5	(0,1,0)
10.73	8.2470	4.6	(0,1,1)
18.56	4.7819	8.3	(0,2,0)
19.35	4.5882	1.3	(0,2,1)
23.94	3.7172	20.0	(1,1,0)
24.56	3.6240	1.6	(1,1,1)
27.38	3.2573	24.9	(0,0,5)
28.96	3.0834	27.5	(0,1,5)
29.48	3.0298	1.1	(1,2,1)
33.28	2.6921	60.7	(0,2,5)
35.42	2.5344	86.4	(1,0,5)
35.90	2.5013	91.8	(1,3,0)
36.68	2.4498	14.9	(1,1,5)
37.62	2.3910	7.4	(0,4,0)
39.56	2.2783	100.0	(0,3,5)
40.27	2.2393	5.8	(1,2,5)
44.94	2.0172	73.9	(2,0,0)
45.73	1.9839	10.2	(1,3,5)
47.15	1.9274	30.8	(0,4,5)
49.01	1.8586	1.5	(2,2,0)
52.63	1.7392	3.7	(1,4,5)
52.98	1.7284	2.2	(1,5,0)
53.43	1.7150	6.8	(2,0,5)

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Energy Properties

Formation Energy/atom

-1.43607

eV/atom

Energy/atom

-5.63049

eV/atom

Energy above Hull

0.0655

eV/atom

Uncorrected Energy

-5.2870

eV/atom

Volume/atom

10.47

Å³

c/a Ratio

4.0369

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7175

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001140

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1735

J/mol·K

Ω Parameter

2.7101

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.251%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8685

smaller = more stable mixing

VEC

6.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8949

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.484

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaaecako

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776258

Reference Citation

The crystal structure and related material properties of Mg4Cu11O15 were obtained from the Materials Project database (MP-ID: mp-776258, 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_Mg4Cu11O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03443000
_cell_length_b   9.56379200
_cell_length_c   16.28640300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Cu11O15
_chemical_formula_sum   'Mg8 Cu22 O30'
_cell_volume   628.40189179
_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  0.00000000  0.50000000  0.28067400  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.48079800  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.68046400  1.0
  Mg  Mg3  1  0.00000000  0.50000000  0.88042800  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.08056300  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.11873200  1.0
  Mg  Mg6  1  0.50000000  0.00000000  0.31925100  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.52035700  1.0
  Cu  Cu8  1  0.00000000  0.83569300  0.03071900  1.0
  Cu  Cu9  1  0.00000000  0.83673700  0.22979200  1.0
  Cu  Cu10  1  0.00000000  0.16430700  0.03071900  1.0
  Cu  Cu11  1  0.00000000  0.83670800  0.43013100  1.0
  Cu  Cu12  1  0.00000000  0.16326300  0.22979200  1.0
  Cu  Cu13  1  0.00000000  0.83639100  0.63088300  1.0
  Cu  Cu14  1  0.00000000  0.16329200  0.43013100  1.0
  Cu  Cu15  1  0.00000000  0.83588200  0.83156200  1.0
  Cu  Cu16  1  0.00000000  0.16360900  0.63088300  1.0
  Cu  Cu17  1  0.00000000  0.16411800  0.83156200  1.0
  Cu  Cu18  1  0.50000000  0.33640300  0.16972300  1.0
  Cu  Cu19  1  0.50000000  0.66359700  0.16972300  1.0
  Cu  Cu20  1  0.50000000  0.00000000  0.92120900  1.0
  Cu  Cu21  1  0.50000000  0.00000000  0.72169300  1.0
  Cu  Cu22  1  0.50000000  0.33671500  0.37010600  1.0
  Cu  Cu23  1  0.50000000  0.33666300  0.56829000  1.0
  Cu  Cu24  1  0.50000000  0.66333700  0.56829000  1.0
  Cu  Cu25  1  0.50000000  0.66328500  0.37010600  1.0
  Cu  Cu26  1  0.50000000  0.33700900  0.76867700  1.0
  Cu  Cu27  1  0.50000000  0.33718700  0.96965900  1.0
  Cu  Cu28  1  0.50000000  0.66299100  0.76867700  1.0
  Cu  Cu29  1  0.50000000  0.66281300  0.96965900  1.0
  O  O30  1  0.00000000  0.00000000  0.09668000  1.0
  O  O31  1  0.00000000  0.00000000  0.29665700  1.0
  O  O32  1  0.00000000  0.00000000  0.49666600  1.0
  O  O33  1  0.00000000  0.00000000  0.69607300  1.0
  O  O34  1  0.00000000  0.34886200  0.18222100  1.0
  O  O35  1  0.00000000  0.34857600  0.38232600  1.0
  O  O36  1  0.00000000  0.00000000  0.89628900  1.0
  O  O37  1  0.00000000  0.34823700  0.58256600  1.0
  O  O38  1  0.00000000  0.34816700  0.78286200  1.0
  O  O39  1  0.00000000  0.34895400  0.98222600  1.0
  O  O40  1  0.00000000  0.65142400  0.38232600  1.0
  O  O41  1  0.00000000  0.65176300  0.58256600  1.0
  O  O42  1  0.00000000  0.65113800  0.18222100  1.0
  O  O43  1  0.00000000  0.65183300  0.78286200  1.0
  O  O44  1  0.00000000  0.65104600  0.98222600  1.0
  O  O45  1  0.50000000  0.84625500  0.01912600  1.0
  O  O46  1  0.50000000  0.84896900  0.21766700  1.0
  O  O47  1  0.50000000  0.84884600  0.41775200  1.0
  O  O48  1  0.50000000  0.84633000  0.61691700  1.0
  O  O49  1  0.50000000  0.15374500  0.01912600  1.0
  O  O50  1  0.50000000  0.15103100  0.21766700  1.0
  O  O51  1  0.50000000  0.50000000  0.10298800  1.0
  O  O52  1  0.50000000  0.84540700  0.81788800  1.0
  O  O53  1  0.50000000  0.15115400  0.41775200  1.0
  O  O54  1  0.50000000  0.15367000  0.61691700  1.0
  O  O55  1  0.50000000  0.50000000  0.30315500  1.0
  O  O56  1  0.50000000  0.50000000  0.50140100  1.0
  O  O57  1  0.50000000  0.15459300  0.81788800  1.0
  O  O58  1  0.50000000  0.50000000  0.70140200  1.0
  O  O59  1  0.50000000  0.50000000  0.90233900  1.0

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