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La3Fe2S7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675895 · Space group: P6_3 (#173)

Basic Information

Formula
La3Fe2S7
MP-ID
mp-675895
Elements
3
Sites
24
Density
4.7070
g/cm³
Volume
531.19
ų
Cell a
10.1638
Å
Cell b
10.1638
Å
Cell c
5.9375
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3
Point Group
6
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
10.05 8.8021 9.3 (1,0,-1,0)
18.02 4.9223 25.2 (1,0,-1,1)
20.18 4.4011 10.2 (2,0,-2,0)
23.04 3.8609 27.1 (2,-1,-1,1)
25.19 3.5357 100.0 (2,0,-2,1)
26.80 3.3269 29.9 (3,-1,-2,0)
30.10 2.9688 16.3 (0,0,0,2)
30.81 2.9023 10.0 (3,-1,-2,1)
31.81 2.8131 2.5 (1,0,-1,2)
34.08 2.6304 36.4 (3,0,-3,1)
35.00 2.5634 18.4 (2,-1,-1,2)
35.32 2.5410 33.0 (4,-2,-2,0)
36.51 2.4612 37.0 (2,0,-2,2)
36.82 2.4413 19.0 (4,-1,-3,0)
39.93 2.2579 35.4 (4,-1,-3,1)
40.73 2.2151 25.8 (3,-1,-2,2)
41.02 2.2005 4.1 (4,0,-4,0)
43.36 2.0869 6.7 (3,0,-3,2)
43.88 2.0634 10.6 (4,0,-4,1)
44.89 2.0194 4.5 (5,-2,-3,0)
47.06 1.9310 4.7 (1,0,-1,3)
47.08 1.9304 6.9 (4,-2,-2,2)
47.33 1.9208 11.1 (5,-1,-4,0)
47.56 1.9118 10.9 (5,-2,-3,1)
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Energy Properties

Formation Energy/atom
-1.74512
eV/atom
Energy/atom
-6.80427
eV/atom
Energy above Hull
0.1088
eV/atom
Uncorrected Energy
-6.5109
eV/atom
Volume/atom
22.13
ų
c/a Ratio
0.5842

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
13.9207
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.026210
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.0831
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.672%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6295
smaller = more stable mixing
VEC
5.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-79.351
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.461
Family
S-rich Multi-Component
Matrix Element
S · 0.583

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675895
Reference Citation

The crystal structure and related material properties of La3Fe2S7 were obtained from the Materials Project database (MP-ID: mp-675895, 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_La3Fe2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.16383448
_cell_length_b   10.16383448
_cell_length_c   5.93751900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Fe2S7
_chemical_formula_sum   'La6 Fe4 S14'
_cell_volume   531.19111017
_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
  La  La0  1  0.62569000  0.85813600  0.72475200  1.0
  La  La1  1  0.85813600  0.23244600  0.22475200  1.0
  La  La2  1  0.76755400  0.62569000  0.22475200  1.0
  La  La3  1  0.23244600  0.37431000  0.72475200  1.0
  La  La4  1  0.14186400  0.76755400  0.72475200  1.0
  La  La5  1  0.37431000  0.14186400  0.22475200  1.0
  Fe  Fe6  1  0.66666700  0.33333300  0.63869900  1.0
  Fe  Fe7  1  0.33333300  0.66666700  0.13869900  1.0
  Fe  Fe8  1  0.00000000  0.00000000  0.00619200  1.0
  Fe  Fe9  1  0.00000000  0.00000000  0.50619200  1.0
  S  S10  1  0.41934600  0.90356800  0.00462000  1.0
  S  S11  1  0.66666700  0.33333300  0.01404200  1.0
  S  S12  1  0.90356800  0.48422200  0.50462100  1.0
  S  S13  1  0.51577800  0.41934600  0.50462100  1.0
  S  S14  1  0.78718900  0.91946800  0.25965300  1.0
  S  S15  1  0.91946800  0.13228000  0.75965300  1.0
  S  S16  1  0.86772000  0.78718900  0.75965300  1.0
  S  S17  1  0.33333300  0.66666700  0.51404200  1.0
  S  S18  1  0.13228000  0.21281100  0.25965300  1.0
  S  S19  1  0.08053200  0.86772000  0.25965300  1.0
  S  S20  1  0.21281100  0.08053200  0.75965300  1.0
  S  S21  1  0.48422200  0.58065400  0.00462000  1.0
  S  S22  1  0.09643200  0.51577800  0.00462000  1.0
  S  S23  1  0.58065400  0.09643200  0.50462100  1.0
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