Li3FeS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777742 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Li3FeS3

MP-ID

mp-777742

Elements

Sites

Density

2.4070

g/cm³

Volume

477.01

Å³

Cell a

11.8375

Cell b

6.3856

Cell c

8.0379

α Angle

51.73

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
14.97	5.9187	31.1	(2,0,0)
15.92	5.5687	82.9	(1,0,1)
16.07	5.5149	92.4	(1,1,1)
17.69	5.0134	84.2	(0,1,0)
20.57	4.3171	42.5	(2,0,1)
20.70	4.2918	39.6	(2,1,1)
22.12	4.0186	1.6	(0,1,2)
23.25	3.8255	19.4	(2,1,0)
23.38	3.8053	18.1	(1,1,2)
26.82	3.3247	1.9	(2,1,2)
28.28	3.1553	54.9	(0,0,2)
28.65	3.1163	35.5	(0,2,2)
28.79	3.1006	100.0	(3,1,0)
29.29	3.0488	1.3	(1,0,2)
29.64	3.0136	29.5	(1,2,2)
29.79	2.9990	9.6	(1,1,-1)
30.05	2.9737	16.2	(1,2,1)
30.20	2.9594	3.4	(4,0,0)
31.78	2.8155	18.1	(3,1,2)
32.61	2.7462	11.1	(2,1,-1)
32.85	2.7268	12.3	(2,2,1)
33.44	2.6794	24.8	(4,0,1)
33.52	2.6733	3.7	(4,1,1)
35.22	2.5485	4.8	(4,1,0)

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Energy Properties

Formation Energy/atom

-1.11550

eV/atom

Energy/atom

-4.91678

eV/atom

Energy above Hull

0.1408

eV/atom

Uncorrected Energy

-4.7012

eV/atom

Volume/atom

17.04

Å³

c/a Ratio

0.6790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033540

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

0.321

Family

Li-rich Multi-Component

Matrix Element

Li · 0.429

Related Tasks

Related computation task IDs (2)

aaabzkon aaadzmjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777742

Reference Citation

The crystal structure and related material properties of Li3FeS3 were obtained from the Materials Project database (MP-ID: mp-777742, 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   11.83746500
_cell_length_b   6.38562200
_cell_length_c   8.03789894
_cell_angle_alpha   51.73006085
_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   477.01301412
_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  0.64051900  0.70753600  0.81870500  1.0
  Li  Li1  1  0.21123400  0.72408000  0.78113800  1.0
  Li  Li2  1  0.07386500  0.25082800  0.32413400  1.0
  Li  Li3  1  0.71123400  0.27592000  0.71886200  1.0
  Li  Li4  1  0.57386500  0.74917200  0.17586600  1.0
  Li  Li5  1  0.14051900  0.29246400  0.68129500  1.0
  Li  Li6  1  0.85948100  0.70753600  0.31870500  1.0
  Li  Li7  1  0.42613500  0.25082800  0.82413400  1.0
  Li  Li8  1  0.28876600  0.72408000  0.28113800  1.0
  Li  Li9  1  0.92613500  0.74917200  0.67586600  1.0
  Li  Li10  1  0.78876600  0.27592000  0.21886200  1.0
  Li  Li11  1  0.35948100  0.29246400  0.18129500  1.0
  Fe  Fe12  1  0.58199900  0.00158300  0.38423600  1.0
  Fe  Fe13  1  0.08199900  0.99841700  0.11576400  1.0
  Fe  Fe14  1  0.91800100  0.00158300  0.88423600  1.0
  Fe  Fe15  1  0.41800100  0.99841700  0.61576400  1.0
  S  S16  1  0.92665800  0.25319400  0.99374200  1.0
  S  S17  1  0.08372300  0.76720400  0.46163900  1.0
  S  S18  1  0.58372300  0.23279600  0.03836100  1.0
  S  S19  1  0.42665800  0.74680600  0.50625800  1.0
  S  S20  1  0.74017100  0.76404300  0.52736500  1.0
  S  S21  1  0.24017100  0.23595700  0.97263500  1.0
  S  S22  1  0.75982900  0.76404300  0.02736500  1.0
  S  S23  1  0.25982900  0.23595700  0.47263500  1.0
  S  S24  1  0.57334200  0.25319400  0.49374200  1.0
  S  S25  1  0.41627700  0.76720400  0.96163900  1.0
  S  S26  1  0.91627700  0.23279600  0.53836100  1.0
  S  S27  1  0.07334200  0.74680600  0.00625800  1.0

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