Li4Mn3Co3(SnO8)2

High-Entropy Materials HEA

MP-ID: mp-776237 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Co3(SnO8)2

MP-ID

mp-776237

Elements

Sites

Density

5.0770

g/cm³

Volume

282.19

Å³

Cell a

5.8093

Cell b

5.8240

Cell c

9.6382

α Angle

89.99

β Angle

89.89

γ Angle

120.07

Space Group

Point Group

Crystal System

Monoclinic

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
17.60	5.0400	7.8	(0,1,0)
17.60	5.0392	7.8	(1,-1,0)
17.64	5.0273	9.0	(1,0,0)
18.41	4.8191	89.8	(0,0,2)
19.87	4.4688	97.7	(0,1,1)
19.87	4.4675	97.6	(1,-1,1)
19.89	4.4639	100.0	(1,-1,-1)
19.89	4.4636	99.9	(0,1,-1)
19.90	4.4617	97.1	(1,0,1)
19.94	4.4530	99.7	(1,0,-1)
25.56	3.4855	33.5	(0,1,2)
25.56	3.4846	33.3	(1,-1,2)
25.58	3.4830	31.3	(1,0,2)
25.59	3.4811	29.2	(1,-1,-2)
25.59	3.4806	29.2	(0,1,-2)
25.64	3.4747	32.4	(1,0,-2)
30.70	2.9120	14.9	(1,-2,0)
30.78	2.9051	15.0	(1,1,0)
30.78	2.9046	15.0	(2,-1,0)
33.04	2.7109	42.9	(0,1,3)
33.05	2.7102	43.0	(1,-1,3)
33.05	2.7101	45.3	(1,0,3)
33.08	2.7078	43.9	(1,-1,-3)
33.09	2.7074	43.7	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.89518

eV/atom

Energy/atom

-7.02763

eV/atom

Energy above Hull

0.0347

eV/atom

Uncorrected Energy

-6.2808

eV/atom

Volume/atom

10.08

Å³

c/a Ratio

1.6591

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035440

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.8144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.554%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9904

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.255

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefsmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776237

Reference Citation

The crystal structure and related material properties of Li4Mn3Co3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-776237, 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_Li4Mn3Co3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80931297
_cell_length_b   5.82398000
_cell_length_c   9.63818437
_cell_angle_alpha   89.98585746
_cell_angle_beta   89.88831177
_cell_angle_gamma   120.07378642
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Co3(SnO8)2
_chemical_formula_sum   'Li4 Mn3 Co3 Sn2 O16'
_cell_volume   282.19275773
_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  0.33351500  0.66674300  0.89380300  1.0
  Li  Li1  1  0.00146600  0.00078800  0.99581600  1.0
  Li  Li2  1  0.00568400  0.00313800  0.49345200  1.0
  Li  Li3  1  0.67092900  0.33560400  0.38839900  1.0
  Mn  Mn4  1  0.66078100  0.83016500  0.21524600  1.0
  Mn  Mn5  1  0.83045100  0.66121800  0.71596200  1.0
  Mn  Mn6  1  0.83024500  0.16909700  0.71601300  1.0
  Co  Co7  1  0.17074300  0.83081300  0.21573100  1.0
  Co  Co8  1  0.17039600  0.33992800  0.21559500  1.0
  Co  Co9  1  0.34077700  0.17034600  0.71535800  1.0
  Sn  Sn10  1  0.32849200  0.66408800  0.49142200  1.0
  Sn  Sn11  1  0.65976200  0.32989600  0.99527600  1.0
  O  O12  1  0.15347700  0.83930400  0.60377500  1.0
  O  O13  1  0.03579600  0.51817600  0.33033100  1.0
  O  O14  1  0.33402900  0.66724900  0.11298900  1.0
  O  O15  1  0.99996800  0.99977700  0.30705100  1.0
  O  O16  1  0.00250900  0.00099700  0.80856000  1.0
  O  O17  1  0.15326400  0.31409400  0.60375200  1.0
  O  O18  1  0.48489600  0.96824500  0.33218700  1.0
  O  O19  1  0.48475500  0.51619600  0.33205600  1.0
  O  O20  1  0.30959600  0.15475700  0.10355700  1.0
  O  O21  1  0.68257400  0.84126700  0.60347000  1.0
  O  O22  1  0.51880500  0.48594500  0.83261900  1.0
  O  O23  1  0.51890200  0.03277700  0.83273400  1.0
  O  O24  1  0.67032200  0.33553600  0.61131100  1.0
  O  O25  1  0.84045900  0.68430000  0.10392500  1.0
  O  O26  1  0.96708800  0.48352700  0.83336000  1.0
  O  O27  1  0.84031500  0.15632800  0.10408900  1.0

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