Li2Mn3CuO8

High-Entropy Materials HEA

MP-ID: mp-775165 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

Li2Mn3CuO8

MP-ID

mp-775165

Elements

Sites

Density

4.3316

g/cm³

Volume

567.72

Å³

Cell a

8.1986

Cell b

8.3109

Cell c

8.3320

α Angle

89.95

β Angle

89.94

γ Angle

90.05

Space Group

P2_12_12_1

Point Group

222

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
15.05	5.8865	31.1	(0,1,1)
15.06	5.8818	31.8	(0,1,-1)
15.15	5.8471	30.6	(1,0,1)
15.17	5.8407	30.7	(1,0,-1)
15.17	5.8391	25.0	(1,-1,0)
15.19	5.8341	25.4	(1,1,0)
18.55	4.7823	94.8	(1,-1,1)
18.55	4.7820	91.3	(1,1,1)
18.56	4.7813	94.1	(1,-1,-1)
18.58	4.7760	93.8	(1,1,-1)
21.33	4.1660	66.3	(0,0,2)
21.38	4.1555	72.6	(0,2,0)
21.68	4.0993	65.9	(2,0,0)
23.89	3.7255	22.7	(0,1,2)
23.90	3.7231	22.1	(0,1,-2)
23.92	3.7198	18.3	(0,2,1)
23.94	3.7174	18.1	(0,2,-1)
23.95	3.7157	18.5	(1,0,2)
23.97	3.7124	18.3	(1,0,-2)
24.00	3.7078	23.5	(1,-2,0)
24.02	3.7053	22.8	(1,2,0)
24.19	3.6798	28.2	(2,0,1)
24.20	3.6777	17.9	(2,-1,0)
24.21	3.6766	28.6	(2,0,-1)

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Energy Properties

Formation Energy/atom

-1.84055

eV/atom

Energy/atom

-7.19675

eV/atom

Energy above Hull

0.0331

eV/atom

Uncorrected Energy

-6.4468

eV/atom

Volume/atom

10.14

Å³

c/a Ratio

1.0163

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

0.070460

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

1.3848

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.292%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0240

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.476

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjkm aaaedqhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775165

Reference Citation

The crystal structure and related material properties of Li2Mn3CuO8 were obtained from the Materials Project database (MP-ID: mp-775165, 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_Li2Mn3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19860541
_cell_length_b   8.31091522
_cell_length_c   8.33200174
_cell_angle_alpha   89.95407234
_cell_angle_beta   89.93741178
_cell_angle_gamma   90.04935087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3CuO8
_chemical_formula_sum   'Li8 Mn12 Cu4 O32'
_cell_volume   567.72449031
_cell_formula_units_Z   4
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  0.12125400  0.87476800  0.37607600  1.0
  Li  Li1  1  0.25211300  0.75152900  0.74734300  1.0
  Li  Li2  1  0.24815500  0.24902400  0.24707200  1.0
  Li  Li3  1  0.37736700  0.12352900  0.87610800  1.0
  Li  Li4  1  0.62119900  0.62694400  0.62436100  1.0
  Li  Li5  1  0.75316500  0.74929800  0.25170500  1.0
  Li  Li6  1  0.74716600  0.25179300  0.75144600  1.0
  Li  Li7  1  0.87842700  0.37297700  0.12373600  1.0
  Mn  Mn8  1  0.12451000  0.62065900  0.12148000  1.0
  Mn  Mn9  1  0.12416100  0.37926900  0.87313700  1.0
  Mn  Mn10  1  0.12284200  0.12582400  0.62228800  1.0
  Mn  Mn11  1  0.37705600  0.87435200  0.12314000  1.0
  Mn  Mn12  1  0.37560200  0.62094900  0.37339500  1.0
  Mn  Mn13  1  0.37563800  0.37918000  0.62057300  1.0
  Mn  Mn14  1  0.62439500  0.87754700  0.87961700  1.0
  Mn  Mn15  1  0.62412500  0.12019900  0.12660000  1.0
  Mn  Mn16  1  0.62289000  0.37608400  0.37674400  1.0
  Mn  Mn17  1  0.87782200  0.62469000  0.87774900  1.0
  Mn  Mn18  1  0.87595000  0.87994400  0.62714000  1.0
  Mn  Mn19  1  0.87556800  0.12191100  0.37905400  1.0
  Cu  Cu20  1  0.98583400  0.50530800  0.49596500  1.0
  Cu  Cu21  1  0.51150000  0.49245000  0.99455200  1.0
  Cu  Cu22  1  0.48734100  0.99620900  0.50328400  1.0
  Cu  Cu23  1  0.01223100  0.00443700  0.00391400  1.0
  O  O24  1  0.10377400  0.12741000  0.39444800  1.0
  O  O25  1  0.10822100  0.90070700  0.62860300  1.0
  O  O26  1  0.11502200  0.61454400  0.88647400  1.0
  O  O27  1  0.13044100  0.39262300  0.09851500  1.0
  O  O28  1  0.11763300  0.15002200  0.85702800  1.0
  O  O29  1  0.13432300  0.36440100  0.63482400  1.0
  O  O30  1  0.13773500  0.62007700  0.35006200  1.0
  O  O31  1  0.14384200  0.85655500  0.12641000  1.0
  O  O32  1  0.35650800  0.14328100  0.62654300  1.0
  O  O33  1  0.36145500  0.38067100  0.84912400  1.0
  O  O34  1  0.36541400  0.63554000  0.13561200  1.0
  O  O35  1  0.38254900  0.85013400  0.35738200  1.0
  O  O36  1  0.36969000  0.60721100  0.59865200  1.0
  O  O37  1  0.38563300  0.38592000  0.38580800  1.0
  O  O38  1  0.39187300  0.09976600  0.12865600  1.0
  O  O39  1  0.39623000  0.87192000  0.89538900  1.0
  O  O40  1  0.60390400  0.37474500  0.60480500  1.0
  O  O41  1  0.60798500  0.60116400  0.37069100  1.0
  O  O42  1  0.61434700  0.88519300  0.11463800  1.0
  O  O43  1  0.63064000  0.10567300  0.90141500  1.0
  O  O44  1  0.61836600  0.34965100  0.14277100  1.0
  O  O45  1  0.63412700  0.13701700  0.36511300  1.0
  O  O46  1  0.63798900  0.88004400  0.65097500  1.0
  O  O47  1  0.64489000  0.64155000  0.87522400  1.0
  O  O48  1  0.85615700  0.35756700  0.37326500  1.0
  O  O49  1  0.86190200  0.11933700  0.15029700  1.0
  O  O50  1  0.86598800  0.86346700  0.86551200  1.0
  O  O51  1  0.88365900  0.65093600  0.64335500  1.0
  O  O52  1  0.86917300  0.89399400  0.40176200  1.0
  O  O53  1  0.88550300  0.11515400  0.61400100  1.0
  O  O54  1  0.89227900  0.39944200  0.87072000  1.0
  O  O55  1  0.89643500  0.62549000  0.10552800  1.0

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