Li5Mn3(CoO5)2

High-Entropy Materials HEA

MP-ID: mp-801720 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Mn3(CoO5)2

MP-ID

mp-801720

Elements

Sites

Density

4.1988

g/cm³

Volume

188.79

Å³

Cell a

5.2506

Cell b

5.2398

Cell c

7.7199

α Angle

107.96

β Angle

104.54

γ Angle

99.37

Space Group

P-1

Point Group

-1

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
12.73	6.9550	61.8	(0,0,1)
18.08	4.9063	57.5	(1,0,0)
18.18	4.8789	18.5	(0,1,-1)
18.44	4.8118	3.4	(0,1,0)
18.48	4.8002	60.3	(1,0,-1)
22.25	3.9960	24.5	(1,-1,0)
25.53	3.4884	1.3	(0,1,-2)
26.09	3.4156	42.7	(0,1,1)
26.26	3.3934	1.3	(1,1,-1)
29.19	3.0594	23.5	(1,1,0)
29.38	3.0402	5.1	(1,1,-2)
33.44	2.6799	10.2	(1,-1,2)
34.65	2.5888	9.8	(2,0,-1)
34.71	2.5843	13.8	(0,2,-1)
34.91	2.5701	11.2	(1,-1,-2)
36.14	2.4855	7.8	(1,0,2)
36.35	2.4717	21.2	(0,1,-3)
36.84	2.4395	4.2	(0,2,-2)
37.07	2.4251	6.9	(2,-1,-1)
37.08	2.4247	6.9	(1,-2,0)
37.47	2.4001	100.0	(2,0,-2)
38.85	2.3183	5.3	(0,0,3)
40.50	2.2272	3.8	(2,-1,1)
40.65	2.2195	14.4	(1,-2,2)

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Energy Properties

Formation Energy/atom

1.25595

eV/atom

Energy/atom

-3.78291

eV/atom

Energy above Hull

3.2504

eV/atom

Uncorrected Energy

-3.0254

eV/atom

Volume/atom

9.44

Å³

c/a Ratio

1.4703

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.5192

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.082200

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

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

0.5691

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0863

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.627

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtpzk aaabwbpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801720

Reference Citation

The crystal structure and related material properties of Li5Mn3(CoO5)2 were obtained from the Materials Project database (MP-ID: mp-801720, 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_Li5Mn3(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25062900
_cell_length_b   5.23982134
_cell_length_c   7.71986636
_cell_angle_alpha   107.95901567
_cell_angle_beta   104.54293269
_cell_angle_gamma   99.37397843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn3(CoO5)2
_chemical_formula_sum   'Li5 Mn3 Co2 O10'
_cell_volume   188.79268406
_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  0.39239400  0.08643300  0.41165600  1.0
  Li  Li1  1  0.82992700  0.71478700  0.78225900  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.17007300  0.28521300  0.21774100  1.0
  Li  Li4  1  0.60760600  0.91356700  0.58834400  1.0
  Mn  Mn5  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn6  1  0.90301200  0.10046800  0.89625600  1.0
  Mn  Mn7  1  0.09698800  0.89953200  0.10374400  1.0
  Co  Co8  1  0.72408900  0.33710800  0.68501300  1.0
  Co  Co9  1  0.27591100  0.66289200  0.31498700  1.0
  O  O10  1  0.36245400  0.38339900  0.85502100  1.0
  O  O11  1  0.41247000  0.81166500  0.95223700  1.0
  O  O12  1  0.04488200  0.22473500  0.54327200  1.0
  O  O13  1  0.78113600  0.01482000  0.22908400  1.0
  O  O14  1  0.12951500  0.56337100  0.66297800  1.0
  O  O15  1  0.87048500  0.43662900  0.33702200  1.0
  O  O16  1  0.21886400  0.98518000  0.77091600  1.0
  O  O17  1  0.95511800  0.77526500  0.45672800  1.0
  O  O18  1  0.58753000  0.18833500  0.04776300  1.0
  O  O19  1  0.63754600  0.61660100  0.14497900  1.0

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