LiFe3(SnS4)2

High-Entropy Materials HEA

MP-ID: mp-774883 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LiFe3(SnS4)2

MP-ID

mp-774883

Elements

Sites

Density

4.2640

g/cm³

Volume

260.30

Å³

Cell a

7.1702

Cell b

7.1702

Cell c

7.1702

α Angle

121.46

β Angle

118.62

γ Angle

89.95

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.93	5.9357	44.4	(0,1,-1)
15.36	5.7678	96.4	(1,0,-1)
17.48	5.0725	14.7	(1,1,-1)
17.52	5.0630	11.0	(1,-1,0)
24.85	3.5835	7.2	(2,0,-1)
25.41	3.5056	14.0	(1,-1,-1)
28.89	3.0901	96.5	(1,-2,1)
29.09	3.0699	11.4	(1,2,-2)
29.32	3.0459	48.7	(2,1,-2)
29.59	3.0185	27.3	(2,-1,-1)
30.11	2.9679	8.9	(0,2,-2)
31.01	2.8839	4.7	(2,0,-2)
35.39	2.5363	49.9	(2,2,-2)
35.46	2.5315	100.0	(2,-2,0)
38.45	2.3411	22.0	(0,3,-2)
39.00	2.3095	1.5	(3,0,-2)
39.57	2.2774	12.1	(2,-1,-2)
39.80	2.2651	10.9	(3,-1,-1)
43.12	2.0979	1.6	(1,-3,2)
43.41	2.0846	7.3	(1,3,-3)
44.07	2.0549	1.4	(3,1,-3)
44.44	2.0386	1.5	(3,-1,-2)
46.21	1.9646	20.7	(2,-3,1)
46.44	1.9553	11.5	(2,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.73019

eV/atom

Energy/atom

-5.61857

eV/atom

Energy above Hull

0.1365

eV/atom

Uncorrected Energy

-5.3311

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

0.1280

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4755

smaller = more stable mixing

VEC

5.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.812

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjvo aaaefvvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774883

Reference Citation

The crystal structure and related material properties of LiFe3(SnS4)2 were obtained from the Materials Project database (MP-ID: mp-774883, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiFe3(SnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17022183
_cell_length_b   7.17022183
_cell_length_c   7.17022183
_cell_angle_alpha   121.46271564
_cell_angle_beta   118.62023907
_cell_angle_gamma   89.94582243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe3(SnS4)2
_chemical_formula_sum   'Li1 Fe3 Sn2 S8'
_cell_volume   260.30086477
_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  0.00951300  0.00951300  0.00000000  1.0
  Fe  Fe1  1  0.62728800  0.36678700  0.73949900  1.0
  Fe  Fe2  1  0.24232700  0.74232700  0.50000000  1.0
  Fe  Fe3  1  0.62728800  0.88778800  0.26050100  1.0
  Sn  Sn4  1  0.12358200  0.37625300  0.74732800  1.0
  Sn  Sn5  1  0.62892500  0.37625300  0.25267200  1.0
  S  S6  1  0.39233400  0.13509400  0.74276000  1.0
  S  S7  1  0.40403700  0.62677600  0.77726200  1.0
  S  S8  1  0.83431100  0.12443400  0.70987600  1.0
  S  S9  1  0.41455800  0.12443400  0.29012400  1.0
  S  S10  1  0.85199600  0.60432100  0.75232500  1.0
  S  S11  1  0.85199600  0.09967100  0.24767500  1.0
  S  S12  1  0.39233400  0.64957400  0.25724000  1.0
  S  S13  1  0.84951400  0.62677600  0.22273800  1.0

Get direct link