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Li8FeS6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-768400 · Space group: P6_3cm (#185)

Basic Information

Formula
Li8FeS6
MP-ID
mp-768400
Elements
3
Sites
30
Density
1.8651
g/cm³
Volume
540.90
ų
Cell a
6.8114
Å
Cell b
6.8114
Å
Cell c
13.4620
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3cm
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.15 6.7310 15.4 (0,0,0,2)
15.02 5.8989 62.8 (1,0,-1,0)
20.01 4.4363 100.0 (1,0,-1,2)
26.17 3.4057 46.2 (2,-1,-1,0)
26.48 3.3655 58.5 (0,0,0,4)
27.01 3.3017 45.7 (2,-1,-1,1)
27.01 3.3017 22.9 (1,1,-2,1)
29.39 3.0389 41.7 (2,-1,-1,2)
30.30 2.9494 4.0 (2,0,-2,0)
30.58 2.9232 6.3 (1,0,-1,4)
33.02 2.7129 14.9 (2,-1,-1,3)
33.16 2.7015 19.2 (2,0,-2,2)
37.57 2.3939 17.9 (2,-1,-1,4)
40.19 2.2437 1.1 (0,0,0,6)
40.46 2.2296 4.9 (3,-1,-2,0)
41.03 2.1996 3.1 (3,-1,-2,1)
42.72 2.1165 19.0 (3,-1,-2,2)
42.82 2.1121 21.2 (2,-1,-1,5)
43.14 2.0971 23.2 (1,0,-1,6)
45.42 1.9967 2.6 (3,-1,-2,3)
46.17 1.9663 62.7 (3,0,-3,0)
48.22 1.8874 2.5 (3,0,-3,2)
48.59 1.8736 30.0 (2,-1,-1,6)
49.01 1.8587 1.6 (3,-1,-2,4)
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Energy Properties

Formation Energy/atom
-1.26778
eV/atom
Energy/atom
-4.50550
eV/atom
Energy above Hull
0.1045
eV/atom
Uncorrected Energy
-4.3043
eV/atom
Volume/atom
18.03
ų
c/a Ratio
1.9764

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0008
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014790
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.533
Element Family
Alkali-AlkEarth
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8823
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3355
J/mol·K
Ω Parameter
0.0322
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.954%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7660
smaller = more stable mixing
VEC
3.467
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-118.116
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8031
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.423
Family
Li-rich Multi-Component
Matrix Element
Li · 0.533

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-768400
Reference Citation

The crystal structure and related material properties of Li8FeS6 were obtained from the Materials Project database (MP-ID: mp-768400, 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_Li8FeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81142021
_cell_length_b   6.81142021
_cell_length_c   13.46200200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8FeS6
_chemical_formula_sum   'Li16 Fe2 S12'
_cell_volume   540.89830540
_cell_formula_units_Z   2
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  0.68655900  0.76671400  1.0
  Li  Li1  1  0.00000000  0.62859100  0.12999200  1.0
  Li  Li2  1  0.00000000  0.37140900  0.62999200  1.0
  Li  Li3  1  0.00000000  0.31344100  0.26671400  1.0
  Li  Li4  1  0.33333300  0.66666700  0.40080200  1.0
  Li  Li5  1  0.33333300  0.66666700  0.90080200  1.0
  Li  Li6  1  0.31344100  0.31344100  0.76671400  1.0
  Li  Li7  1  0.37140900  0.37140900  0.12999200  1.0
  Li  Li8  1  0.62859100  0.62859100  0.62999200  1.0
  Li  Li9  1  0.31344100  0.00000000  0.26671400  1.0
  Li  Li10  1  0.68655900  0.68655900  0.26671400  1.0
  Li  Li11  1  0.37140900  0.00000000  0.62999200  1.0
  Li  Li12  1  0.66666700  0.33333300  0.90080200  1.0
  Li  Li13  1  0.66666700  0.33333300  0.40080200  1.0
  Li  Li14  1  0.62859100  0.00000000  0.12999200  1.0
  Li  Li15  1  0.68655900  0.00000000  0.76671400  1.0
  Fe  Fe16  1  0.00000000  0.00000000  0.00007600  1.0
  Fe  Fe17  1  0.00000000  0.00000000  0.50007600  1.0
  S  S18  1  0.00000000  0.69483800  0.95079100  1.0
  S  S19  1  0.00000000  0.30516200  0.45079100  1.0
  S  S20  1  0.33333300  0.66666700  0.21726400  1.0
  S  S21  1  0.00000000  0.00000000  0.16961600  1.0
  S  S22  1  0.00000000  0.00000000  0.66961600  1.0
  S  S23  1  0.33333300  0.66666700  0.71726400  1.0
  S  S24  1  0.30516200  0.30516200  0.95079100  1.0
  S  S25  1  0.30516200  0.00000000  0.45079100  1.0
  S  S26  1  0.69483800  0.69483800  0.45079100  1.0
  S  S27  1  0.66666700  0.33333300  0.71726400  1.0
  S  S28  1  0.66666700  0.33333300  0.21726400  1.0
  S  S29  1  0.69483800  0.00000000  0.95079100  1.0
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