Li2Co3SnO8

High-Entropy Materials HEA

MP-ID: mp-757136 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Co3SnO8

MP-ID

mp-757136

Elements

Sites

Density

5.1048

g/cm³

Volume

142.28

Å³

Cell a

5.9581

Cell b

5.9581

Cell c

5.9581

α Angle

57.88

β Angle

57.88

γ Angle

57.88

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.95	4.9413	16.0	(1,1,1)
18.75	4.7323	100.0	(1,0,0)
18.75	4.7323	50.0	(0,0,1)
21.46	4.1414	10.0	(1,1,0)
30.03	2.9760	2.3	(2,1,1)
31.02	2.8830	2.0	(1,-1,0)
31.02	2.8830	4.1	(1,0,-1)
35.20	2.5493	31.2	(2,2,1)
36.07	2.4902	36.6	(2,1,0)
36.07	2.4902	18.3	(1,0,2)
36.36	2.4707	9.5	(2,2,2)
36.49	2.4621	2.9	(1,1,-1)
38.03	2.3661	15.7	(2,0,0)
38.03	2.3661	7.9	(0,0,2)
43.72	2.0707	26.4	(2,2,0)
43.72	2.0707	52.8	(2,0,2)
46.58	1.9496	7.0	(3,2,2)
46.58	1.9496	3.5	(2,2,3)
48.53	1.8760	1.8	(3,2,1)
48.63	1.8723	5.8	(2,-1,0)
48.63	1.8723	11.6	(2,0,-1)
49.86	1.8290	1.9	(2,1,-1)
52.69	1.7372	1.3	(3,3,2)
54.57	1.6818	1.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.48923

eV/atom

Energy/atom

-6.40432

eV/atom

Energy above Hull

0.2144

eV/atom

Uncorrected Energy

-5.6608

eV/atom

Volume/atom

10.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.077310

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)

aaabuawf aaadxrcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757136

Reference Citation

The crystal structure and related material properties of Li2Co3SnO8 were obtained from the Materials Project database (MP-ID: mp-757136, 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_Li2Co3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95811837
_cell_length_b   5.95811837
_cell_length_c   5.95811736
_cell_angle_alpha   57.87875448
_cell_angle_beta   57.87875448
_cell_angle_gamma   57.87875869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co3SnO8
_chemical_formula_sum   'Li2 Co3 Sn1 O8'
_cell_volume   142.27680931
_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  0.11519700  0.11519700  0.11519700  1.0
  Li  Li1  1  0.88480300  0.88480300  0.88480300  1.0
  Co  Co2  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.00000000  1.0
  Sn  Sn5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.25187400  0.71203500  0.25187400  1.0
  O  O7  1  0.71203500  0.25187400  0.25187400  1.0
  O  O8  1  0.73035200  0.73035200  0.73035200  1.0
  O  O9  1  0.25187400  0.25187400  0.71203500  1.0
  O  O10  1  0.74812600  0.74812600  0.28796500  1.0
  O  O11  1  0.26964800  0.26964800  0.26964800  1.0
  O  O12  1  0.28796500  0.74812600  0.74812600  1.0
  O  O13  1  0.74812600  0.28796500  0.74812600  1.0

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