Li2Cr3SnO8

High-Entropy Materials HEA

MP-ID: mp-768681 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Cr3SnO8

MP-ID

mp-768681

Elements

Sites

Density

4.3864

g/cm³

Volume

157.70

Å³

Cell a

6.1288

Cell b

6.1286

Cell c

6.1285

α Angle

58.64

β Angle

58.64

γ Angle

58.64

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
17.54	5.0549	15.3	(1,1,1)
18.04	4.9171	99.9	(1,0,0)
18.04	4.9171	100.0	(0,1,0)
18.04	4.9170	100.0	(0,0,1)
20.72	4.2873	9.2	(1,1,0)
20.72	4.2873	9.2	(1,0,1)
20.72	4.2871	9.2	(0,1,1)
29.15	3.0631	2.3	(2,1,1)
29.15	3.0630	2.3	(1,2,1)
29.16	3.0630	2.3	(1,1,2)
29.77	3.0010	5.5	(0,1,-1)
29.77	3.0010	5.5	(1,-1,0)
29.77	3.0010	5.5	(1,0,-1)
34.23	2.6197	20.6	(2,2,1)
34.23	2.6197	20.6	(2,1,2)
34.23	2.6195	20.6	(1,2,2)
34.76	2.5806	17.5	(2,1,0)
34.76	2.5806	17.5	(2,0,1)
34.76	2.5805	17.5	(1,2,0)
34.76	2.5805	17.5	(1,0,2)
34.77	2.5804	17.5	(0,2,1)
34.77	2.5804	17.5	(0,1,2)
35.52	2.5275	14.0	(2,2,2)
36.55	2.4586	12.3	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.24927

eV/atom

Energy/atom

-7.70429

eV/atom

Energy above Hull

0.0314

eV/atom

Uncorrected Energy

-6.8834

eV/atom

Volume/atom

11.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050730

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

1.6851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.733%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9984

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfzt aaaecnnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768681

Reference Citation

The crystal structure and related material properties of Li2Cr3SnO8 were obtained from the Materials Project database (MP-ID: mp-768681, 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_Li2Cr3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12882114
_cell_length_b   6.12860082
_cell_length_c   6.12853340
_cell_angle_alpha   58.63900304
_cell_angle_beta   58.63677138
_cell_angle_gamma   58.63659625
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3SnO8
_chemical_formula_sum   'Li2 Cr3 Sn1 O8'
_cell_volume   157.70248880
_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  0.11888600  0.11890700  0.11891200  1.0
  Li  Li1  1  0.88109900  0.88110500  0.88110800  1.0
  Cr  Cr2  1  0.00001300  0.49999000  0.50000200  1.0
  Cr  Cr3  1  0.49998700  0.00004100  0.49998400  1.0
  Cr  Cr4  1  0.50001400  0.50000300  0.99999700  1.0
  Sn  Sn5  1  0.50002100  0.49998700  0.49999800  1.0
  O  O6  1  0.26963200  0.26976200  0.26972600  1.0
  O  O7  1  0.25684100  0.25689200  0.71510500  1.0
  O  O8  1  0.25684000  0.71510100  0.25689600  1.0
  O  O9  1  0.71508300  0.25687500  0.25688200  1.0
  O  O10  1  0.28488700  0.74312800  0.74315100  1.0
  O  O11  1  0.74316800  0.28489400  0.74311500  1.0
  O  O12  1  0.74317400  0.74310300  0.28489800  1.0
  O  O13  1  0.73035500  0.73021100  0.73022500  1.0

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