Li4Cr3Sn3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-755860 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Sn3(SbO8)2

MP-ID

mp-755860

Elements

Sites

Density

5.1107

g/cm³

Volume

337.71

Å³

Cell a

6.1936

Cell b

6.1936

Cell c

10.1300

α Angle

89.56

β Angle

89.56

γ Angle

60.35

Space Group

Point Group

Crystal System

Monoclinic

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
8.73	10.1296	8.0	(0,0,0,1)
16.47	5.3828	5.1	(1,0,-1,0)
16.56	5.3541	20.0	(1,1,-2,0)
17.51	5.0648	92.0	(0,0,0,2)
18.63	4.7622	64.4	(1,0,-1,1)
18.68	4.7510	16.9	(1,1,-2,1)
18.70	4.7445	100.0	(1,0,-1,-1)
18.82	4.7162	78.3	(1,1,-2,-1)
24.07	3.6969	25.7	(1,0,-1,2)
24.08	3.6958	34.4	(1,1,-2,2)
24.18	3.6804	36.8	(1,0,-1,-2)
24.30	3.6631	20.4	(1,1,-2,-2)
26.40	3.3765	3.1	(0,0,0,3)
28.67	3.1133	2.1	(1,-1,0,0)
28.83	3.0967	4.3	(2,1,-3,0)
30.03	2.9759	20.0	(1,-1,0,1)
30.11	2.9678	1.1	(2,1,-3,1)
30.25	2.9550	1.1	(2,1,-3,-1)
31.19	2.8676	24.5	(1,1,-2,3)
31.21	2.8661	49.0	(1,0,-1,3)
31.34	2.8546	28.2	(1,0,-1,-3)
31.45	2.8446	14.3	(1,1,-2,-3)
33.29	2.6914	33.9	(2,0,-2,0)
33.47	2.6770	15.7	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-2.13798

eV/atom

Energy/atom

-6.99687

eV/atom

Energy above Hull

0.0641

eV/atom

Uncorrected Energy

-6.3901

eV/atom

Volume/atom

12.06

Å³

c/a Ratio

1.6356

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023690

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.0049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.004%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9678

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujlg aaadyxmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755860

Reference Citation

The crystal structure and related material properties of Li4Cr3Sn3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-755860, 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_Li4Cr3Sn3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19361991
_cell_length_b   6.19361991
_cell_length_c   10.12999182
_cell_angle_alpha   89.55937879
_cell_angle_beta   89.55937879
_cell_angle_gamma   60.35307379
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Sn3(SbO8)2
_chemical_formula_sum   'Li4 Cr3 Sn3 Sb2 O16'
_cell_volume   337.71146794
_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  0.33062800  0.33062800  0.10977700  1.0
  Li  Li1  1  0.00798700  0.00798700  0.00889400  1.0
  Li  Li2  1  0.00695100  0.00695100  0.50098900  1.0
  Li  Li3  1  0.66618400  0.66618400  0.60215200  1.0
  Cr  Cr4  1  0.16936000  0.16936000  0.78465500  1.0
  Cr  Cr5  1  0.83061100  0.33772200  0.28424500  1.0
  Cr  Cr6  1  0.33772200  0.83061100  0.28424500  1.0
  Sn  Sn7  1  0.66367700  0.16839100  0.78426800  1.0
  Sn  Sn8  1  0.16839100  0.66367700  0.78426800  1.0
  Sn  Sn9  1  0.83215000  0.83215000  0.28491300  1.0
  Sb  Sb10  1  0.32645600  0.32645600  0.49772500  1.0
  Sb  Sb11  1  0.65953400  0.65953400  0.01638900  1.0
  O  O12  1  0.69174200  0.15730300  0.39854700  1.0
  O  O13  1  0.48835400  0.48835400  0.66642300  1.0
  O  O14  1  0.32985200  0.32985200  0.89484400  1.0
  O  O15  1  0.00494000  0.00494000  0.68298800  1.0
  O  O16  1  0.00406500  0.00406500  0.18863900  1.0
  O  O17  1  0.15730300  0.69174200  0.39854700  1.0
  O  O18  1  0.48080100  0.02899300  0.66960400  1.0
  O  O19  1  0.02899300  0.48080100  0.66960400  1.0
  O  O20  1  0.84598100  0.84598100  0.90342800  1.0
  O  O21  1  0.15548900  0.15548900  0.39131700  1.0
  O  O22  1  0.96524900  0.51211200  0.16417300  1.0
  O  O23  1  0.51211200  0.96524900  0.16417300  1.0
  O  O24  1  0.66327400  0.66327400  0.38946100  1.0
  O  O25  1  0.85042500  0.30577800  0.89825800  1.0
  O  O26  1  0.51582500  0.51582500  0.17132800  1.0
  O  O27  1  0.30577800  0.85042500  0.89825800  1.0

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