Li2Cr3SnO8

High-Entropy Materials HEA

MP-ID: mp-753728 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2Cr3SnO8

MP-ID

mp-753728

Elements

Sites

Density

4.6479

g/cm³

Volume

297.66

Å³

Cell a

5.9557

Cell b

5.9557

Cell c

9.6899

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
17.19	5.1578	5.5	(1,0,-1,0)
18.31	4.8450	9.9	(0,0,0,2)
19.50	4.5530	100.0	(1,0,-1,1)
25.22	3.5313	31.3	(1,0,-1,2)
30.01	2.9779	9.0	(2,-1,-1,0)
32.71	2.7375	41.4	(1,0,-1,3)
34.79	2.5789	11.2	(2,0,-2,0)
35.38	2.5370	54.5	(2,-1,-1,2)
36.04	2.4922	30.8	(2,0,-2,1)
37.11	2.4225	6.5	(0,0,0,4)
39.59	2.2765	16.6	(2,0,-2,2)
44.98	2.0153	18.6	(2,0,-2,3)
44.98	2.0153	9.3	(2,-2,0,3)
47.58	1.9112	14.4	(3,-1,-2,1)
48.44	1.8792	7.6	(2,-1,-1,4)
50.29	1.8142	4.3	(1,0,-1,5)
50.46	1.8086	12.5	(3,-1,-2,2)
51.78	1.7657	12.3	(2,0,-2,4)
53.28	1.7193	1.9	(3,0,-3,0)
55.02	1.6690	22.0	(3,-1,-2,3)
56.82	1.6203	14.1	(3,0,-3,2)
57.03	1.6150	1.0	(0,0,0,6)
59.68	1.5493	29.9	(2,0,-2,5)
60.03	1.5412	2.1	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-2.26591

eV/atom

Energy/atom

-7.72092

eV/atom

Energy above Hull

0.0148

eV/atom

Uncorrected Energy

-6.9000

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

1.6270

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053760

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)

aaabzeqd aaadyzou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753728

Reference Citation

The crystal structure and related material properties of Li2Cr3SnO8 were obtained from the Materials Project database (MP-ID: mp-753728, 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_Li2Cr3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95572376
_cell_length_b   5.95572376
_cell_length_c   9.68989500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999729
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3SnO8
_chemical_formula_sum   'Li4 Cr6 Sn2 O16'
_cell_volume   297.65885441
_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  0.89166800  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99372700  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49372700  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39166800  1.0
  Cr  Cr4  1  0.17079800  0.82920200  0.21635300  1.0
  Cr  Cr5  1  0.17079800  0.34159600  0.21635300  1.0
  Cr  Cr6  1  0.65840400  0.82920200  0.21635300  1.0
  Cr  Cr7  1  0.34159600  0.17079800  0.71635300  1.0
  Cr  Cr8  1  0.82920200  0.65840400  0.71635300  1.0
  Cr  Cr9  1  0.82920200  0.17079800  0.71635300  1.0
  Sn  Sn10  1  0.33333300  0.66666700  0.49415900  1.0
  Sn  Sn11  1  0.66666700  0.33333300  0.99415900  1.0
  O  O12  1  0.15969000  0.84031000  0.60075200  1.0
  O  O13  1  0.03397000  0.51698500  0.33789800  1.0
  O  O14  1  0.33333300  0.66666700  0.10727200  1.0
  O  O15  1  0.00000000  0.00000000  0.30256300  1.0
  O  O16  1  0.00000000  0.00000000  0.80256300  1.0
  O  O17  1  0.15969000  0.31938000  0.60075200  1.0
  O  O18  1  0.48301500  0.96603000  0.33789800  1.0
  O  O19  1  0.48301500  0.51698500  0.33789800  1.0
  O  O20  1  0.31938000  0.15969000  0.10075200  1.0
  O  O21  1  0.68062000  0.84031000  0.60075200  1.0
  O  O22  1  0.51698500  0.48301500  0.83789800  1.0
  O  O23  1  0.51698500  0.03397000  0.83789800  1.0
  O  O24  1  0.66666700  0.33333300  0.60727200  1.0
  O  O25  1  0.84031000  0.68062000  0.10075200  1.0
  O  O26  1  0.96603000  0.48301500  0.83789800  1.0
  O  O27  1  0.84031000  0.15969000  0.10075200  1.0

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