Li3Mn2(CoO4)2

High-Entropy Materials HEA

MP-ID: mp-757164 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Mn2(CoO4)2

MP-ID

mp-757164

Elements

Sites

Density

4.2758

g/cm³

Volume

146.24

Å³

Cell a

2.9137

Cell b

4.9912

Cell c

10.0613

α Angle

91.13

β Angle

91.31

γ Angle

90.71

Space Group

Point Group

Crystal System

Triclinic

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
17.64	5.0283	100.0	(0,0,2)
35.49	2.5297	7.2	(1,-1,0)
35.71	2.5142	4.5	(0,0,4)
36.76	2.4447	7.4	(1,1,-1)
36.95	2.4329	7.0	(0,2,-1)
37.30	2.4108	6.7	(1,1,1)
37.31	2.4103	7.4	(0,2,1)
39.73	2.2689	8.9	(1,-1,-2)
39.76	2.2669	1.7	(1,1,-2)
40.02	2.2529	1.9	(0,2,-2)
40.06	2.2508	9.2	(1,-1,2)
40.69	2.2174	1.7	(0,2,2)
40.76	2.2135	1.8	(1,1,2)
44.54	2.0342	8.5	(1,1,-3)
44.66	2.0290	1.7	(1,-1,-3)
44.85	2.0208	8.6	(0,2,-3)
45.11	2.0097	1.6	(1,-1,3)
45.77	1.9826	7.8	(0,2,3)
45.91	1.9768	8.2	(1,1,3)
50.96	1.7922	6.0	(1,-1,-4)
51.50	1.7744	5.9	(1,-1,4)
54.77	1.6761	1.3	(0,0,6)
57.97	1.5909	4.7	(1,1,-5)
58.35	1.5814	4.0	(0,2,-5)

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Energy Properties

Formation Energy/atom

-1.73601

eV/atom

Energy/atom

-6.92943

eV/atom

Energy above Hull

0.1692

eV/atom

Uncorrected Energy

-6.1222

eV/atom

Volume/atom

9.75

Å³

c/a Ratio

3.4531

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1945

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9307

J/mol·K

Ω Parameter

0.6307

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.125%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0511

smaller = more stable mixing

VEC

4.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.790

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8616

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzejd aaadxhdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757164

Reference Citation

The crystal structure and related material properties of Li3Mn2(CoO4)2 were obtained from the Materials Project database (MP-ID: mp-757164, 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_Li3Mn2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91369800
_cell_length_b   4.99117083
_cell_length_c   10.06131636
_cell_angle_alpha   91.12704374
_cell_angle_beta   91.30901448
_cell_angle_gamma   90.70872344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn2(CoO4)2
_chemical_formula_sum   'Li3 Mn2 Co2 O8'
_cell_volume   146.24084190
_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  0.50970200  0.83078200  0.22961800  1.0
  Li  Li1  1  0.24483300  0.91882500  0.73173100  1.0
  Li  Li2  1  0.01978500  0.33035100  0.22654400  1.0
  Mn  Mn3  1  0.51501500  0.49114700  0.99295300  1.0
  Mn  Mn4  1  0.24095500  0.25861900  0.50240300  1.0
  Co  Co5  1  0.73947300  0.75616200  0.49492100  1.0
  Co  Co6  1  0.00506800  0.99558600  0.00558700  1.0
  O  O7  1  0.98550600  0.66670400  0.11224100  1.0
  O  O8  1  0.75329700  0.07897500  0.60403900  1.0
  O  O9  1  0.72217000  0.42157700  0.39301500  1.0
  O  O10  1  0.49158300  0.84178800  0.90433900  1.0
  O  O11  1  0.51738200  0.15748100  0.11292400  1.0
  O  O12  1  0.24566400  0.60205600  0.59406000  1.0
  O  O13  1  0.22924900  0.92500200  0.39636400  1.0
  O  O14  1  0.03167900  0.30782300  0.89976100  1.0

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