Navigation

HEAS Data Platform · Materials Science Database

Li14Fe2S9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753585 · Space group: P-3 (#147)

Basic Information

Formula
Li14Fe2S9
MP-ID
mp-753585
Elements
3
Sites
25
Density
1.9371
g/cm³
Volume
426.43
ų
Cell a
7.0668
Å
Cell b
7.0668
Å
Cell c
9.8598
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal 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
14.47 6.1201 9.1 (1,0,-1,0)
17.05 5.1998 100.0 (1,0,-1,1)
17.99 4.9299 8.7 (0,0,0,2)
23.17 3.8392 6.9 (1,0,-1,2)
25.20 3.5334 12.8 (2,-1,-1,0)
26.80 3.3263 92.3 (2,-1,-1,1)
27.13 3.2866 33.9 (0,0,0,3)
29.18 3.0600 3.4 (2,0,-2,0)
30.59 2.9225 9.1 (2,0,-2,1)
30.88 2.8955 10.8 (1,0,-1,3)
31.14 2.8719 14.6 (2,-1,-1,2)
34.50 2.5999 5.2 (2,0,-2,2)
38.94 2.3132 3.6 (3,-1,-2,0)
39.41 2.2865 3.9 (1,0,-1,4)
40.04 2.2520 17.4 (3,-1,-2,1)
40.27 2.2396 4.2 (2,0,-2,3)
43.20 2.0941 3.4 (3,-1,-2,2)
44.41 2.0400 52.7 (3,0,-3,0)
44.83 2.0216 56.0 (2,-1,-1,4)
48.10 1.8916 7.0 (3,-1,-2,3)
48.28 1.8850 3.1 (3,0,-3,2)
48.50 1.8769 4.9 (1,0,-1,5)
51.74 1.7667 1.3 (4,-2,-2,0)
52.63 1.7390 9.8 (4,-2,-2,1)
Get direct link

Energy Properties

Formation Energy/atom
-1.31677
eV/atom
Energy/atom
-4.55283
eV/atom
Energy above Hull
0.0673
eV/atom
Uncorrected Energy
-4.3718
eV/atom
Volume/atom
17.06
ų
c/a Ratio
1.3952

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.018760
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.560
Element Family
Alkali-AlkEarth
Solute Fraction
0.440
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8946
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4373
J/mol·K
Ω Parameter
0.0359
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.397%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7514
smaller = more stable mixing
VEC
3.360
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-111.604
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8143
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.454
Family
Li-rich Multi-Component
Matrix Element
Li · 0.560

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753585
Reference Citation

The crystal structure and related material properties of Li14Fe2S9 were obtained from the Materials Project database (MP-ID: mp-753585, 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_Li14Fe2S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06684003
_cell_length_b   7.06684003
_cell_length_c   9.85976400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000029
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14Fe2S9
_chemical_formula_sum   'Li14 Fe2 S9'
_cell_volume   426.42992238
_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  0.01556900  0.67173700  0.90919900  1.0
  Li  Li1  1  0.32359200  0.96398600  0.59089500  1.0
  Li  Li2  1  0.03601400  0.35960700  0.59089500  1.0
  Li  Li3  1  0.00000000  0.00000000  0.25075700  1.0
  Li  Li4  1  0.00000000  0.00000000  0.74924300  1.0
  Li  Li5  1  0.32826300  0.34383200  0.90919900  1.0
  Li  Li6  1  0.65616800  0.98443100  0.90919900  1.0
  Li  Li7  1  0.35960700  0.32359200  0.40910500  1.0
  Li  Li8  1  0.64039300  0.67640800  0.59089500  1.0
  Li  Li9  1  0.34383200  0.01556900  0.09080100  1.0
  Li  Li10  1  0.67173700  0.65616800  0.09080100  1.0
  Li  Li11  1  0.96398600  0.64039300  0.40910500  1.0
  Li  Li12  1  0.67640800  0.03601400  0.40910500  1.0
  Li  Li13  1  0.98443100  0.32826300  0.09080100  1.0
  Fe  Fe14  1  0.33333300  0.66666700  0.25558100  1.0
  Fe  Fe15  1  0.66666700  0.33333300  0.74441900  1.0
  S  S16  1  0.30879600  0.96740800  0.33662800  1.0
  S  S17  1  0.03259200  0.34138800  0.33662800  1.0
  S  S18  1  0.33333300  0.66666700  0.01806800  1.0
  S  S19  1  0.00000000  0.00000000  0.00000000  1.0
  S  S20  1  0.34138800  0.30879600  0.66337200  1.0
  S  S21  1  0.65861200  0.69120400  0.33662800  1.0
  S  S22  1  0.66666700  0.33333300  0.98193200  1.0
  S  S23  1  0.96740800  0.65861200  0.66337200  1.0
  S  S24  1  0.69120400  0.03259200  0.66337200  1.0
Get direct link