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Li3(Fe2S3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754052 · Space group: C2/m (#12)

Basic Information

Formula
Li3(Fe2S3)2
MP-ID
mp-754052
Elements
3
Sites
13
Density
3.2403
g/cm³
Volume
223.74
ų
Cell a
6.4557
Å
Cell b
6.4557
Å
Cell c
6.2137
Å
α Angle
89.90
°
β Angle
89.90
°
γ Angle
120.23
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.25 6.2137 100.0 (0,0,0,1)
15.83 5.5973 43.7 (1,-1,0,0)
15.89 5.5776 24.4 (1,0,-1,0)
21.37 4.1588 27.1 (1,-1,0,1)
21.37 4.1571 47.6 (1,0,-1,1)
21.44 4.1443 2.9 (1,0,-1,-1)
27.64 3.2278 58.8 (2,-1,-1,0)
27.74 3.2165 34.7 (1,1,-2,0)
28.73 3.1068 15.1 (0,0,0,2)
31.20 2.8665 4.5 (2,-1,-1,1)
31.25 2.8623 20.5 (2,-1,-1,-1)
31.27 2.8606 13.1 (1,1,-2,1)
31.36 2.8523 2.7 (1,1,-2,-1)
31.98 2.7986 6.1 (2,-2,0,0)
32.09 2.7888 2.3 (2,0,-2,0)
32.96 2.7178 7.9 (1,0,-1,2)
33.05 2.7106 7.8 (1,0,-1,-2)
35.17 2.5518 8.1 (2,-2,0,1)
35.32 2.5414 6.0 (2,0,-2,-1)
40.25 2.2404 6.7 (2,-1,-1,2)
40.29 2.2386 20.9 (1,1,-2,2)
40.33 2.2364 46.5 (2,-1,-1,-2)
40.44 2.2307 2.7 (1,1,-2,-2)
42.76 2.1145 2.7 (3,-2,-1,0)
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Energy Properties

Formation Energy/atom
-0.83287
eV/atom
Energy/atom
-5.78911
eV/atom
Energy above Hull
0.1932
eV/atom
Uncorrected Energy
-5.5570
eV/atom
Volume/atom
17.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
11.0015
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.049170
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.462
Element Family
Metalloid-Nonmetal
Solute Fraction
0.538
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0579
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7954
J/mol·K
Ω Parameter
0.1024
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.035%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6355
smaller = more stable mixing
VEC
5.462
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-72.284
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9629
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.314
Family
S-rich Multi-Component
Matrix Element
S · 0.462

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754052
Reference Citation

The crystal structure and related material properties of Li3(Fe2S3)2 were obtained from the Materials Project database (MP-ID: mp-754052, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li3(Fe2S3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45565300
_cell_length_b   6.45565300
_cell_length_c   6.21371558
_cell_angle_alpha   89.89810404
_cell_angle_beta   89.89810404
_cell_angle_gamma   120.23199881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(Fe2S3)2
_chemical_formula_sum   'Li3 Fe4 S6'
_cell_volume   223.73789923
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.64824100  0.35175900  0.00000000  1.0
  Li  Li2  1  0.35175900  0.64824100  0.00000000  1.0
  Fe  Fe3  1  0.66403300  0.99307300  0.61250800  1.0
  Fe  Fe4  1  0.99307300  0.66403300  0.61250800  1.0
  Fe  Fe5  1  0.33596700  0.00692700  0.38749200  1.0
  Fe  Fe6  1  0.00692700  0.33596700  0.38749200  1.0
  S  S7  1  0.68636800  0.68636800  0.76209500  1.0
  S  S8  1  0.33134600  0.98302100  0.74321800  1.0
  S  S9  1  0.98302100  0.33134600  0.74321800  1.0
  S  S10  1  0.66865400  0.01697900  0.25678200  1.0
  S  S11  1  0.01697900  0.66865400  0.25678200  1.0
  S  S12  1  0.31363200  0.31363200  0.23790500  1.0
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