Li2V3SnO8

High-Entropy Materials HEA

MP-ID: mp-779083 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li2V3SnO8

MP-ID

mp-779083

Elements

Sites

Density

4.3933

g/cm³

Volume

156.26

Å³

Cell a

6.0473

Cell b

6.0473

Cell c

6.0473

α Angle

59.97

β Angle

59.97

γ Angle

59.97

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
17.96	4.9389	38.8	(1,1,1)
17.97	4.9355	36.4	(1,0,0)
20.78	4.2750	100.0	(1,1,0)
29.54	3.0237	68.7	(2,1,1)
29.56	3.0221	16.0	(1,0,-1)
34.79	2.5788	33.6	(2,2,1)
34.80	2.5778	78.7	(2,1,0)
34.81	2.5773	84.2	(1,1,-1)
36.38	2.4694	8.2	(2,2,2)
36.41	2.4678	16.6	(2,0,0)
42.28	2.1375	17.2	(2,2,0)
46.27	1.9623	2.4	(2,2,3)
46.27	1.9623	4.9	(3,2,2)
46.28	1.9617	4.9	(3,1,1)
46.30	1.9610	19.4	(2,0,-1)
47.55	1.9122	19.5	(3,2,1)
47.57	1.9115	8.4	(2,-1,1)
47.57	1.9115	4.2	(2,1,-1)
52.40	1.7460	3.8	(3,3,2)
52.43	1.7451	25.1	(3,1,0)
52.44	1.7448	3.7	(2,-1,-1)
55.84	1.6463	4.7	(3,3,3)
55.86	1.6458	18.5	(3,1,3)
55.86	1.6458	9.2	(3,3,1)

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Energy Properties

Formation Energy/atom

-2.34004

eV/atom

Energy/atom

-7.67310

eV/atom

Energy above Hull

0.0892

eV/atom

Uncorrected Energy

-6.9162

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032000

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

2.0419

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.349%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0045

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.727

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzktk aaaefyip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779083

Reference Citation

The crystal structure and related material properties of Li2V3SnO8 were obtained from the Materials Project database (MP-ID: mp-779083, 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_Li2V3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04731611
_cell_length_b   6.04731611
_cell_length_c   6.04731636
_cell_angle_alpha   59.96608286
_cell_angle_beta   59.96608286
_cell_angle_gamma   59.96608671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3SnO8
_chemical_formula_sum   'Li2 V3 Sn1 O8'
_cell_volume   156.25678355
_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  0.12034200  0.12034200  0.12034200  1.0
  Li  Li1  1  0.49944800  0.49944800  0.49944800  1.0
  V  V2  1  0.49309900  0.02337700  0.49309900  1.0
  V  V3  1  0.02337700  0.49309900  0.49309900  1.0
  V  V4  1  0.49309900  0.49309900  0.02337700  1.0
  Sn  Sn5  1  0.87947300  0.87947300  0.87947300  1.0
  O  O6  1  0.25730600  0.25730600  0.25730600  1.0
  O  O7  1  0.25150700  0.25150700  0.71375800  1.0
  O  O8  1  0.71375800  0.25150700  0.25150700  1.0
  O  O9  1  0.25150700  0.71375800  0.25150700  1.0
  O  O10  1  0.74504200  0.28450500  0.74504200  1.0
  O  O11  1  0.28450500  0.74504200  0.74504200  1.0
  O  O12  1  0.74504200  0.74504200  0.28450500  1.0
  O  O13  1  0.74249400  0.74249400  0.74249400  1.0

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