Li2Co3SnO8

High-Entropy Materials HEA

MP-ID: mp-756663 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li2Co3SnO8

MP-ID

mp-756663

Elements

Sites

Density

5.2148

g/cm³

Volume

139.28

Å³

Cell a

5.7976

Cell b

5.7976

Cell c

5.7976

α Angle

60.48

β Angle

60.48

γ Angle

60.48

Space Group

R3m

Point Group

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
18.63	4.7620	37.4	(1,0,0)
18.81	4.7166	82.6	(1,1,1)
21.60	4.1141	100.0	(1,1,0)
30.62	2.9197	13.0	(1,0,-1)
30.85	2.8987	81.4	(2,1,1)
36.09	2.4891	40.2	(1,1,-1)
36.09	2.4891	80.4	(1,-1,1)
36.18	2.4825	88.7	(2,1,0)
36.38	2.4696	45.6	(2,2,1)
37.78	2.3810	25.5	(2,0,0)
38.16	2.3583	7.8	(2,2,2)
44.02	2.0570	9.9	(2,2,0)
44.02	2.0570	19.7	(2,0,2)
48.03	1.8942	16.6	(2,0,-1)
48.27	1.8855	2.9	(3,1,1)
48.50	1.8770	10.4	(3,2,2)
49.39	1.8452	5.7	(2,1,-1)
49.39	1.8452	11.3	(2,-1,1)
49.70	1.8346	26.6	(3,2,1)
54.43	1.6857	3.0	(2,-1,-1)
54.57	1.6816	30.5	(3,1,0)
55.00	1.6696	3.1	(3,3,2)
58.11	1.5873	5.7	(2,2,-1)
58.11	1.5873	18.0	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.45627

eV/atom

Energy/atom

-6.37137

eV/atom

Energy above Hull

0.2473

eV/atom

Uncorrected Energy

-5.6278

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.078980

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)

aaabzfij aaadxepc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756663

Reference Citation

The crystal structure and related material properties of Li2Co3SnO8 were obtained from the Materials Project database (MP-ID: mp-756663, 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   5.79759250
_cell_length_b   5.79759250
_cell_length_c   5.79759249
_cell_angle_alpha   60.47654981
_cell_angle_beta   60.47654981
_cell_angle_gamma   60.47654318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co3SnO8
_chemical_formula_sum   'Li2 Co3 Sn1 O8'
_cell_volume   139.27753753
_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  0.87961000  0.87961000  0.87961000  1.0
  Li  Li1  1  0.50474200  0.50474200  0.50474200  1.0
  Co  Co2  1  0.50269000  0.98550900  0.50269000  1.0
  Co  Co3  1  0.98550900  0.50269000  0.50269000  1.0
  Co  Co4  1  0.50269000  0.50269000  0.98550900  1.0
  Sn  Sn5  1  0.11254000  0.11254000  0.11254000  1.0
  O  O6  1  0.73473100  0.73473100  0.73473100  1.0
  O  O7  1  0.75294900  0.75294900  0.28961300  1.0
  O  O8  1  0.28961300  0.75294900  0.75294900  1.0
  O  O9  1  0.75294900  0.28961300  0.75294900  1.0
  O  O10  1  0.26144500  0.70070500  0.26144500  1.0
  O  O11  1  0.70070500  0.26144500  0.26144500  1.0
  O  O12  1  0.26144500  0.26144500  0.70070500  1.0
  O  O13  1  0.25838000  0.25838000  0.25838000  1.0

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