Li2Co3SnO8

High-Entropy Materials HEA

MP-ID: mp-772420 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2Co3SnO8

MP-ID

mp-772420

Elements

Sites

Density

5.2499

g/cm³

Volume

276.69

Å³

Cell a

5.7933

Cell b

5.7933

Cell c

9.5196

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.68	5.0171	3.7	(1,0,-1,0)
18.64	4.7598	18.4	(0,0,0,2)
20.01	4.4384	100.0	(1,0,-1,1)
25.80	3.4531	32.1	(1,0,-1,2)
30.87	2.8966	6.9	(2,-1,-1,0)
33.41	2.6818	44.4	(1,0,-1,3)
35.80	2.5086	13.3	(2,0,-2,0)
36.31	2.4745	58.7	(2,-1,-1,2)
37.06	2.4258	38.8	(2,0,-2,1)
37.80	2.3799	8.5	(0,0,0,4)
40.65	2.2192	16.5	(2,0,-2,2)
42.02	2.1503	1.1	(1,0,-1,4)
46.13	1.9679	30.5	(2,0,-2,3)
48.98	1.8598	14.3	(3,-1,-2,1)
49.57	1.8389	6.3	(2,-1,-1,4)
51.33	1.7801	3.8	(1,0,-1,5)
51.90	1.7616	12.1	(3,-1,-2,2)
53.04	1.7265	14.5	(2,0,-2,4)
54.90	1.6724	1.4	(3,0,-3,0)
56.54	1.6278	22.5	(3,-1,-2,3)
58.14	1.5866	1.2	(0,0,0,6)
58.50	1.5778	15.0	(3,0,-3,2)
61.10	1.5166	33.7	(2,0,-2,5)
61.28	1.5128	2.1	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-1.66663

eV/atom

Energy/atom

-6.58173

eV/atom

Energy above Hull

0.0370

eV/atom

Uncorrected Energy

-5.8382

eV/atom

Volume/atom

9.88

Å³

c/a Ratio

1.6432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007230

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)

aaabuhht aaaefvtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772420

Reference Citation

The crystal structure and related material properties of Li2Co3SnO8 were obtained from the Materials Project database (MP-ID: mp-772420, 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   5.79326195
_cell_length_b   5.79326195
_cell_length_c   9.51964000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co3SnO8
_chemical_formula_sum   'Li4 Co6 Sn2 O16'
_cell_volume   276.69256617
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.88968600  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99676600  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49676600  1.0
  Li  Li3  1  0.66666700  0.33333300  0.38968600  1.0
  Co  Co4  1  0.16981000  0.33962000  0.21492900  1.0
  Co  Co5  1  0.66038000  0.83019000  0.21492900  1.0
  Co  Co6  1  0.16981000  0.83019000  0.21492900  1.0
  Co  Co7  1  0.83019000  0.16981000  0.71492900  1.0
  Co  Co8  1  0.33962000  0.16981000  0.71492900  1.0
  Co  Co9  1  0.83019000  0.66038000  0.71492900  1.0
  Sn  Sn10  1  0.33333300  0.66666700  0.49323700  1.0
  Sn  Sn11  1  0.66666700  0.33333300  0.99323700  1.0
  O  O12  1  0.15758200  0.31516300  0.60597600  1.0
  O  O13  1  0.48394100  0.51605900  0.33011000  1.0
  O  O14  1  0.33333300  0.66666700  0.11330500  1.0
  O  O15  1  0.00000000  0.00000000  0.30715800  1.0
  O  O16  1  0.00000000  0.00000000  0.80715800  1.0
  O  O17  1  0.68483700  0.84241800  0.60597600  1.0
  O  O18  1  0.03211900  0.51605900  0.33011000  1.0
  O  O19  1  0.48394100  0.96788100  0.33011000  1.0
  O  O20  1  0.84241800  0.15758200  0.10597600  1.0
  O  O21  1  0.15758200  0.84241800  0.60597600  1.0
  O  O22  1  0.51605900  0.03211900  0.83011000  1.0
  O  O23  1  0.96788100  0.48394100  0.83011000  1.0
  O  O24  1  0.66666700  0.33333300  0.61330500  1.0
  O  O25  1  0.31516300  0.15758200  0.10597600  1.0
  O  O26  1  0.51605900  0.48394100  0.83011000  1.0
  O  O27  1  0.84241800  0.68483700  0.10597600  1.0

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