Li2Co3SnO8

High-Entropy Materials HEA

MP-ID: mp-757875 · Space group: P4_332 (#212)

Materials Project API

Basic Information

Formula

Li2Co3SnO8

MP-ID

mp-757875

Elements

Sites

Density

5.1203

g/cm³

Volume

567.39

Å³

Cell a

8.2787

Cell b

8.2787

Cell c

8.2787

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_332

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
15.13	5.8539	2.1	(1,1,0)
18.56	4.7797	100.0	(1,1,1)
24.04	3.7023	8.0	(2,1,0)
26.37	3.3798	5.5	(2,1,1)
34.25	2.6179	3.7	(3,1,0)
35.98	2.4961	51.9	(3,1,1)
37.64	2.3898	20.9	(2,2,2)
39.24	2.2961	5.0	(3,2,0)
40.78	2.2126	2.1	(3,2,1)
43.74	2.0697	50.9	(4,0,0)
45.16	2.0079	1.3	(3,2,2)
46.54	1.9513	2.5	(4,1,1)
47.90	1.8993	14.0	(3,3,1)
50.52	1.8066	2.9	(4,2,1)
56.70	1.6236	2.3	(5,1,0)
57.88	1.5932	19.9	(5,1,1)
60.20	1.5373	3.8	(5,2,0)
61.33	1.5115	2.5	(5,2,1)
63.58	1.4635	30.7	(4,4,0)
65.77	1.4198	1.6	(5,3,0)
66.86	1.3994	15.7	(5,3,1)
70.06	1.3430	1.5	(5,3,2)
75.27	1.2625	5.6	(5,3,3)
76.30	1.2481	11.1	(6,2,2)

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Energy Properties

Formation Energy/atom

-1.67065

eV/atom

Energy/atom

-6.58574

eV/atom

Energy above Hull

0.0330

eV/atom

Uncorrected Energy

-5.8422

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007050

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

0.6528

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.466%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9571

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.266

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtlgs aaaeghqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757875

Reference Citation

The crystal structure and related material properties of Li2Co3SnO8 were obtained from the Materials Project database (MP-ID: mp-757875, 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_Li2Co3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27866500
_cell_length_b   8.27866500
_cell_length_c   8.27866500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co3SnO8
_chemical_formula_sum   'Li8 Co12 Sn4 O32'
_cell_volume   567.38901988
_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  0.50033000  0.50033000  0.50033000  1.0
  Li  Li1  1  0.74967000  0.74967000  0.74967000  1.0
  Li  Li2  1  0.75033000  0.25033000  0.24967000  1.0
  Li  Li3  1  0.99967000  0.49967000  0.00033000  1.0
  Li  Li4  1  0.00033000  0.99967000  0.49967000  1.0
  Li  Li5  1  0.24967000  0.75033000  0.25033000  1.0
  Li  Li6  1  0.25033000  0.24967000  0.75033000  1.0
  Li  Li7  1  0.49967000  0.00033000  0.99967000  1.0
  Co  Co8  1  0.61476900  0.63523100  0.12500000  1.0
  Co  Co9  1  0.62500000  0.88523100  0.36476900  1.0
  Co  Co10  1  0.63523100  0.12500000  0.61476900  1.0
  Co  Co11  1  0.86476900  0.87500000  0.11476900  1.0
  Co  Co12  1  0.87500000  0.11476900  0.86476900  1.0
  Co  Co13  1  0.88523100  0.36476900  0.62500000  1.0
  Co  Co14  1  0.11476900  0.86476900  0.87500000  1.0
  Co  Co15  1  0.12500000  0.61476900  0.63523100  1.0
  Co  Co16  1  0.13523100  0.37500000  0.38523100  1.0
  Co  Co17  1  0.36476900  0.62500000  0.88523100  1.0
  Co  Co18  1  0.37500000  0.38523100  0.13523100  1.0
  Co  Co19  1  0.38523100  0.13523100  0.37500000  1.0
  Sn  Sn20  1  0.62500000  0.37500000  0.87500000  1.0
  Sn  Sn21  1  0.87500000  0.62500000  0.37500000  1.0
  Sn  Sn22  1  0.12500000  0.12500000  0.12500000  1.0
  Sn  Sn23  1  0.37500000  0.87500000  0.62500000  1.0
  O  O24  1  0.59722700  0.62776800  0.88915200  1.0
  O  O25  1  0.61084800  0.40277300  0.12776800  1.0
  O  O26  1  0.61611000  0.11611000  0.38389000  1.0
  O  O27  1  0.62223200  0.65277300  0.36084800  1.0
  O  O28  1  0.62776800  0.88915200  0.59722700  1.0
  O  O29  1  0.63389000  0.86611000  0.13389000  1.0
  O  O30  1  0.63915200  0.12223200  0.84722700  1.0
  O  O31  1  0.65277300  0.36084800  0.62223200  1.0
  O  O32  1  0.84722700  0.63915200  0.12223200  1.0
  O  O33  1  0.86084800  0.87776800  0.34722700  1.0
  O  O34  1  0.86611000  0.13389000  0.63389000  1.0
  O  O35  1  0.87223200  0.11084800  0.09722700  1.0
  O  O36  1  0.87776800  0.34722700  0.86084800  1.0
  O  O37  1  0.88389000  0.88389000  0.88389000  1.0
  O  O38  1  0.88915200  0.59722700  0.62776800  1.0
  O  O39  1  0.90277300  0.37223200  0.38915200  1.0
  O  O40  1  0.09722700  0.87223200  0.11084800  1.0
  O  O41  1  0.11084800  0.09722700  0.87223200  1.0
  O  O42  1  0.11611000  0.38389000  0.61611000  1.0
  O  O43  1  0.12223200  0.84722700  0.63915200  1.0
  O  O44  1  0.12776800  0.61084800  0.40277300  1.0
  O  O45  1  0.13389000  0.63389000  0.86611000  1.0
  O  O46  1  0.13915200  0.37776800  0.15277300  1.0
  O  O47  1  0.15277300  0.13915200  0.37776800  1.0
  O  O48  1  0.34722700  0.86084800  0.87776800  1.0
  O  O49  1  0.36084800  0.62223200  0.65277300  1.0
  O  O50  1  0.36611000  0.36611000  0.36611000  1.0
  O  O51  1  0.37223200  0.38915200  0.90277300  1.0
  O  O52  1  0.37776800  0.15277300  0.13915200  1.0
  O  O53  1  0.38389000  0.61611000  0.11611000  1.0
  O  O54  1  0.38915200  0.90277300  0.37223200  1.0
  O  O55  1  0.40277300  0.12776800  0.61084800  1.0

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