Li3FeS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-768288 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Li3FeS3

MP-ID

mp-768288

Elements

Sites

Density

2.2628

g/cm³

Volume

507.42

Å³

Cell a

12.8868

Cell b

6.5546

Cell c

6.6696

α Angle

64.25

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
13.74	6.4434	27.9	(2,0,0)
15.01	5.9037	18.4	(0,1,0)
16.28	5.4448	25.7	(1,0,1)
16.52	5.3673	14.1	(1,1,0)
17.27	5.1351	100.0	(1,1,1)
20.21	4.3939	54.5	(2,0,1)
20.40	4.3529	19.0	(2,1,0)
25.65	3.4734	28.5	(3,1,0)
26.15	3.4081	5.8	(3,1,1)
26.27	3.3918	53.8	(1,1,-1)
26.83	3.3235	43.4	(0,1,2)
27.69	3.2217	56.0	(4,0,0)
27.72	3.2182	13.7	(1,1,2)
28.15	3.1702	23.4	(1,2,1)
28.93	3.0863	10.9	(2,1,-1)
29.74	3.0037	2.9	(0,0,2)
30.26	2.9537	6.7	(2,1,2)
30.28	2.9519	3.9	(0,2,0)
30.56	2.9252	1.4	(1,0,2)
30.65	2.9165	10.9	(2,2,1)
31.51	2.8392	5.7	(4,0,1)
31.97	2.7994	5.1	(0,2,2)
32.92	2.7207	3.9	(3,1,-1)
33.39	2.6836	10.1	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.09520

eV/atom

Energy/atom

-4.89648

eV/atom

Energy above Hull

0.1611

eV/atom

Uncorrected Energy

-4.6809

eV/atom

Volume/atom

18.12

Å³

c/a Ratio

0.5176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9886

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.825%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7409

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-105.062

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.308

Family

Li-rich Multi-Component

Matrix Element

Li · 0.429

Related Tasks

Related computation task IDs (2)

aaabzeoz aaadzvvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768288

Reference Citation

The crystal structure and related material properties of Li3FeS3 were obtained from the Materials Project database (MP-ID: mp-768288, 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_Li3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.88674900
_cell_length_b   6.55456500
_cell_length_c   6.66959629
_cell_angle_alpha   64.25020486
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FeS3
_chemical_formula_sum   'Li12 Fe4 S12'
_cell_volume   507.41915097
_cell_formula_units_Z   4
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  0.32064100  0.94077000  0.20729600  1.0
  Li  Li1  1  0.17935900  0.94077000  0.70729600  1.0
  Li  Li2  1  0.28270800  0.34646200  0.81569600  1.0
  Li  Li3  1  0.06162900  0.30349000  0.02186600  1.0
  Li  Li4  1  0.56162900  0.69651000  0.47813400  1.0
  Li  Li5  1  0.78270800  0.65353800  0.68430400  1.0
  Li  Li6  1  0.21729200  0.34646200  0.31569600  1.0
  Li  Li7  1  0.43837100  0.30349000  0.52186600  1.0
  Li  Li8  1  0.93837100  0.69651000  0.97813400  1.0
  Li  Li9  1  0.71729200  0.65353800  0.18430400  1.0
  Li  Li10  1  0.82064100  0.05923000  0.29270400  1.0
  Li  Li11  1  0.67935900  0.05923000  0.79270400  1.0
  Fe  Fe12  1  0.07137900  0.68735600  0.34013100  1.0
  Fe  Fe13  1  0.42862100  0.68735600  0.84013100  1.0
  Fe  Fe14  1  0.57137900  0.31264400  0.15986900  1.0
  Fe  Fe15  1  0.92862100  0.31264400  0.65986900  1.0
  S  S16  1  0.64517200  0.00317000  0.17403400  1.0
  S  S17  1  0.38030900  0.64435400  0.54125000  1.0
  S  S18  1  0.61053500  0.65620800  0.85594900  1.0
  S  S19  1  0.85482800  0.00317000  0.67403400  1.0
  S  S20  1  0.11969100  0.64435400  0.04125000  1.0
  S  S21  1  0.88946500  0.65620800  0.35594900  1.0
  S  S22  1  0.11053500  0.34379200  0.64405100  1.0
  S  S23  1  0.88030900  0.35564600  0.95875000  1.0
  S  S24  1  0.14517200  0.99683000  0.32596600  1.0
  S  S25  1  0.38946500  0.34379200  0.14405100  1.0
  S  S26  1  0.61969100  0.35564600  0.45875000  1.0
  S  S27  1  0.35482800  0.99683000  0.82596600  1.0

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