Li7Mn12Cu5O32

High-Entropy Materials HEA

MP-ID: mp-773172 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li7Mn12Cu5O32

MP-ID

mp-773172

Elements

Sites

Density

4.4586

g/cm³

Volume

572.64

Å³

Cell a

8.3213

Cell b

8.2850

Cell c

8.3062

α Angle

90.02

β Angle

89.95

γ Angle

90.05

Space Group

Point Group

Crystal System

Trigonal

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
10.63	8.3213	19.2	(1,0,0)
10.65	8.3062	18.5	(0,0,1)
10.68	8.2850	18.4	(0,1,0)
15.06	5.8811	38.2	(1,0,1)
15.08	5.8763	40.6	(1,0,-1)
15.08	5.8736	36.7	(1,-1,0)
15.10	5.8687	39.6	(1,1,0)
15.10	5.8670	36.9	(0,1,-1)
15.11	5.8647	39.4	(0,1,1)
18.49	4.7976	64.2	(1,-1,1)
18.51	4.7938	62.8	(1,-1,-1)
18.51	4.7938	63.4	(1,1,1)
18.51	4.7924	62.8	(1,1,-1)
21.36	4.1606	43.4	(2,0,0)
21.40	4.1531	42.4	(0,0,2)
21.45	4.1425	43.8	(0,2,0)
23.91	3.7213	26.6	(2,0,1)
23.93	3.7194	11.3	(2,-1,0)
23.93	3.7188	24.7	(2,0,-1)
23.94	3.7172	12.2	(1,0,2)
23.94	3.7169	53.2	(2,1,0)
23.96	3.7148	52.3	(1,0,-2)
23.96	3.7133	27.1	(0,1,-2)
23.97	3.7122	23.8	(0,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.79686

eV/atom

Energy/atom

-7.19217

eV/atom

Energy above Hull

0.0352

eV/atom

Uncorrected Energy

-6.4422

eV/atom

Volume/atom

10.23

Å³

c/a Ratio

0.9982

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1255

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3575

J/mol·K

Ω Parameter

1.6662

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.895%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0056

smaller = more stable mixing

VEC

4.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.003

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8119

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzima aaaedjjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773172

Reference Citation

The crystal structure and related material properties of Li7Mn12Cu5O32 were obtained from the Materials Project database (MP-ID: mp-773172, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li7Mn12Cu5O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32125543
_cell_length_b   8.28499382
_cell_length_c   8.30616287
_cell_angle_alpha   90.02191018
_cell_angle_beta   89.95294522
_cell_angle_gamma   90.04737446
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Mn12Cu5O32
_chemical_formula_sum   'Li7 Mn12 Cu5 O32'
_cell_volume   572.63931097
_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
  Li  Li0  1  0.00253700  0.00274600  0.00316000  1.0
  Li  Li1  1  0.12712000  0.87545700  0.37289100  1.0
  Li  Li2  1  0.37412000  0.12719400  0.87351700  1.0
  Li  Li3  1  0.49743300  0.99656500  0.50302600  1.0
  Li  Li4  1  0.50275700  0.49737400  0.99693500  1.0
  Li  Li5  1  0.62475100  0.62718600  0.62745700  1.0
  Li  Li6  1  0.87329900  0.37272800  0.12476300  1.0
  Mn  Mn7  1  0.12497400  0.12780400  0.62648400  1.0
  Mn  Mn8  1  0.12689900  0.37445800  0.87245200  1.0
  Mn  Mn9  1  0.12892700  0.62648700  0.12338400  1.0
  Mn  Mn10  1  0.37236100  0.37397500  0.62544400  1.0
  Mn  Mn11  1  0.37562600  0.62532500  0.37241100  1.0
  Mn  Mn12  1  0.37582500  0.87040500  0.12653800  1.0
  Mn  Mn13  1  0.62261900  0.37154500  0.37379300  1.0
  Mn  Mn14  1  0.62708100  0.12504400  0.12862400  1.0
  Mn  Mn15  1  0.62950400  0.87303400  0.87559300  1.0
  Mn  Mn16  1  0.87109200  0.12487300  0.37551800  1.0
  Mn  Mn17  1  0.87307200  0.87721500  0.62837300  1.0
  Mn  Mn18  1  0.87561300  0.62769000  0.87568800  1.0
  Cu  Cu19  1  0.24264600  0.23926700  0.24132500  1.0
  Cu  Cu20  1  0.25676500  0.76015200  0.74196800  1.0
  Cu  Cu21  1  0.74179100  0.25807400  0.75981300  1.0
  Cu  Cu22  1  0.75776300  0.74270600  0.25644700  1.0
  Cu  Cu23  1  0.99329300  0.50697700  0.49356300  1.0
  O  O24  1  0.10097000  0.13000200  0.39069500  1.0
  O  O25  1  0.10860000  0.89616000  0.62503800  1.0
  O  O26  1  0.11473400  0.61503500  0.88596600  1.0
  O  O27  1  0.12720400  0.38896400  0.10310600  1.0
  O  O28  1  0.12216700  0.14846800  0.85536100  1.0
  O  O29  1  0.13373200  0.36701900  0.63361600  1.0
  O  O30  1  0.14127900  0.62111100  0.35446300  1.0
  O  O31  1  0.14930100  0.85578400  0.12220600  1.0
  O  O32  1  0.35021000  0.14431300  0.62154600  1.0
  O  O33  1  0.35527900  0.37839400  0.85107000  1.0
  O  O34  1  0.36380000  0.63464400  0.13684800  1.0
  O  O35  1  0.37739500  0.85148700  0.35617000  1.0
  O  O36  1  0.37406200  0.61123900  0.60278400  1.0
  O  O37  1  0.38575500  0.38489300  0.38572500  1.0
  O  O38  1  0.39159700  0.10220300  0.12608800  1.0
  O  O39  1  0.39990300  0.86793600  0.89096100  1.0
  O  O40  1  0.60216000  0.37164700  0.61047100  1.0
  O  O41  1  0.60968600  0.60279800  0.37264900  1.0
  O  O42  1  0.61504300  0.88527300  0.11471800  1.0
  O  O43  1  0.62657500  0.10949300  0.89782400  1.0
  O  O44  1  0.62270400  0.35190200  0.14445100  1.0
  O  O45  1  0.63593300  0.13587500  0.36460800  1.0
  O  O46  1  0.64469800  0.87775400  0.64901300  1.0
  O  O47  1  0.65034900  0.64289600  0.87801500  1.0
  O  O48  1  0.85314700  0.35964200  0.37930400  1.0
  O  O49  1  0.85598300  0.12219700  0.14951700  1.0
  O  O50  1  0.86529800  0.86377900  0.86396900  1.0
  O  O51  1  0.87858000  0.64584400  0.64104400  1.0
  O  O52  1  0.87115700  0.89083800  0.39763400  1.0
  O  O53  1  0.88543700  0.11472400  0.61549300  1.0
  O  O54  1  0.89160400  0.39734200  0.87092900  1.0
  O  O55  1  0.89779500  0.62618300  0.10967700  1.0

Get direct link