Li2MnCo3O8

High-Entropy Materials HEA

MP-ID: mp-761940 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li2MnCo3O8

MP-ID

mp-761940

Elements

Sites

Density

4.6364

g/cm³

Volume

535.24

Å³

Cell a

8.1200

Cell b

8.1200

Cell c

8.1179

α Angle

89.90

β Angle

89.90

γ Angle

90.07

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
18.92	4.6911	50.9	(1,1,1)
18.92	4.6897	100.0	(1,-1,1)
18.96	4.6802	49.3	(1,1,-1)
36.68	2.4499	15.5	(3,-1,1)
36.68	2.4498	7.8	(1,1,3)
36.70	2.4489	15.4	(3,1,1)
36.71	2.4483	15.3	(3,-1,-1)
36.71	2.4480	15.4	(1,-1,3)
36.75	2.4458	15.6	(3,1,-1)
36.76	2.4451	7.8	(1,1,-3)
38.38	2.3456	6.3	(2,2,2)
38.39	2.3448	12.5	(2,-2,2)
38.47	2.3401	6.3	(2,2,-2)
44.64	2.0300	69.9	(4,0,0)
44.65	2.0295	34.9	(0,0,4)
48.85	1.8643	3.5	(3,1,3)
48.86	1.8640	3.4	(3,-1,3)
48.86	1.8640	3.5	(3,-3,1)
48.90	1.8627	1.8	(3,3,1)
48.92	1.8620	3.5	(3,-1,-3)
48.95	1.8607	1.6	(3,3,-1)
48.97	1.8602	3.4	(3,1,-3)
59.09	1.5635	5.9	(5,-1,1)
59.10	1.5633	3.0	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.67355

eV/atom

Energy/atom

-6.95667

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.0940

eV/atom

Volume/atom

9.56

Å³

c/a Ratio

0.9997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029890

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

0.7060

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.027%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9837

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtlbi aaaecccw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761940

Reference Citation

The crystal structure and related material properties of Li2MnCo3O8 were obtained from the Materials Project database (MP-ID: mp-761940, 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_Li2MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11997685
_cell_length_b   8.11997685
_cell_length_c   8.11786782
_cell_angle_alpha   89.89987536
_cell_angle_beta   89.89987536
_cell_angle_gamma   90.07395366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnCo3O8
_chemical_formula_sum   'Li8 Mn4 Co12 O32'
_cell_volume   535.24161007
_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  0.99742100  0.74885500  0.87177300  1.0
  Li  Li1  1  0.25114500  0.00257900  0.12822700  1.0
  Li  Li2  1  0.75261900  0.49495200  0.12200700  1.0
  Li  Li3  1  0.49667900  0.75489500  0.37724700  1.0
  Li  Li4  1  0.00300800  0.25395400  0.37099800  1.0
  Li  Li5  1  0.74604600  0.99699200  0.62900200  1.0
  Li  Li6  1  0.24510500  0.50332100  0.62275300  1.0
  Li  Li7  1  0.50504800  0.24738100  0.87799300  1.0
  Mn  Mn8  1  0.37478600  0.62521400  0.00000000  1.0
  Mn  Mn9  1  0.87346700  0.87900600  0.24600100  1.0
  Mn  Mn10  1  0.62555200  0.37444800  0.50000000  1.0
  Mn  Mn11  1  0.12099400  0.12653300  0.75399900  1.0
  Co  Co12  1  0.62432200  0.87636300  0.00043900  1.0
  Co  Co13  1  0.87436300  0.12563700  0.00000000  1.0
  Co  Co14  1  0.12363700  0.37567800  0.99956100  1.0
  Co  Co15  1  0.62483100  0.12540100  0.24897500  1.0
  Co  Co16  1  0.37556900  0.37485600  0.24970000  1.0
  Co  Co17  1  0.12477700  0.62470500  0.24954100  1.0
  Co  Co18  1  0.37412900  0.12418900  0.50012600  1.0
  Co  Co19  1  0.12445300  0.87554700  0.50000000  1.0
  Co  Co20  1  0.87581100  0.62587100  0.49987400  1.0
  Co  Co21  1  0.37529500  0.87522300  0.75045900  1.0
  Co  Co22  1  0.62514400  0.62443100  0.75030000  1.0
  Co  Co23  1  0.87459900  0.37516900  0.75102500  1.0
  O  O24  1  0.38774700  0.86213300  0.98848900  1.0
  O  O25  1  0.61423500  0.63522200  0.98341700  1.0
  O  O26  1  0.88973000  0.36034500  0.98513200  1.0
  O  O27  1  0.86232300  0.88612700  0.01295500  1.0
  O  O28  1  0.11387300  0.13767700  0.98704500  1.0
  O  O29  1  0.63965500  0.11027000  0.01486800  1.0
  O  O30  1  0.36477800  0.38576500  0.01658300  1.0
  O  O31  1  0.13786700  0.61225300  0.01151100  1.0
  O  O32  1  0.63773200  0.88821900  0.23824300  1.0
  O  O33  1  0.86259700  0.11295700  0.23854000  1.0
  O  O34  1  0.14019600  0.39447100  0.23522900  1.0
  O  O35  1  0.61250400  0.36243300  0.26346700  1.0
  O  O36  1  0.35844600  0.61381700  0.23868300  1.0
  O  O37  1  0.38875600  0.14044700  0.26686500  1.0
  O  O38  1  0.11193900  0.85805500  0.26362900  1.0
  O  O39  1  0.89055400  0.63485200  0.26630900  1.0
  O  O40  1  0.60965700  0.13706600  0.49067100  1.0
  O  O41  1  0.38758200  0.36110100  0.48680300  1.0
  O  O42  1  0.10936800  0.63980800  0.48399100  1.0
  O  O43  1  0.14225000  0.11390600  0.51102200  1.0
  O  O44  1  0.88609400  0.85775000  0.48897800  1.0
  O  O45  1  0.36019200  0.89063200  0.51600900  1.0
  O  O46  1  0.63889900  0.61241800  0.51319700  1.0
  O  O47  1  0.86293400  0.39034300  0.50932900  1.0
  O  O48  1  0.36514800  0.10944600  0.73369100  1.0
  O  O49  1  0.14194500  0.88806100  0.73637100  1.0
  O  O50  1  0.85955300  0.61124400  0.73313500  1.0
  O  O51  1  0.38618300  0.64155400  0.76131700  1.0
  O  O52  1  0.63756700  0.38749600  0.73653300  1.0
  O  O53  1  0.60552900  0.85980400  0.76477100  1.0
  O  O54  1  0.88704300  0.13740300  0.76146000  1.0
  O  O55  1  0.11178100  0.36226800  0.76175700  1.0

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