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Ga2Fe2S5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-608823 · Space group: R-3m (#166)

Basic Information

Formula
Ga2Fe2S5
MP-ID
mp-608823
Elements
3
Sites
9
Density
3.9773
g/cm³
Volume
171.79
ų
Cell a
15.2533
Å
Cell b
15.2533
Å
Cell c
15.2533
Å
α Angle
13.64
°
β Angle
13.64
°
γ Angle
13.64
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
5.85 15.1092 63.8 (1,1,1)
11.71 7.5546 5.1 (2,2,2)
17.61 5.0364 42.9 (3,3,3)
23.55 3.7773 53.0 (4,4,4)
28.72 3.1083 74.8 (1,0,1)
28.72 3.1083 37.4 (1,1,0)
29.54 3.0241 1.2 (2,1,1)
29.56 3.0218 2.8 (5,5,5)
30.14 2.9653 22.9 (2,1,2)
30.14 2.9653 11.5 (2,2,1)
31.69 2.8238 21.3 (3,2,2)
32.62 2.7451 100.0 (3,2,3)
32.62 2.7451 50.0 (3,3,2)
34.77 2.5800 5.4 (4,3,3)
34.77 2.5800 2.7 (3,3,4)
35.65 2.5182 3.3 (6,6,6)
38.60 2.3324 5.6 (5,4,4)
38.60 2.3324 2.8 (4,4,5)
40.01 2.2533 69.3 (5,4,5)
40.01 2.2533 34.7 (5,5,4)
41.85 2.1585 1.5 (7,7,7)
44.59 2.0319 6.0 (6,6,5)
47.90 1.8991 3.9 (7,6,6)
47.90 1.8991 1.9 (6,6,7)
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Energy Properties

Formation Energy/atom
-0.68872
eV/atom
Energy/atom
-5.54241
eV/atom
Energy above Hull
0.1833
eV/atom
Uncorrected Energy
-5.2630
eV/atom
Volume/atom
19.09
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.3932
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.043040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
0.1505
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.142%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3777
smaller = more stable mixing
VEC
5.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.683
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.381
Family
S-rich Multi-Component
Matrix Element
S · 0.556

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-608823
Reference Citation

The crystal structure and related material properties of Ga2Fe2S5 were obtained from the Materials Project database (MP-ID: mp-608823, 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_Ga2Fe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.25333263
_cell_length_b   15.25333263
_cell_length_c   15.25333242
_cell_angle_alpha   13.64251679
_cell_angle_beta   13.64251679
_cell_angle_gamma   13.64251977
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2Fe2S5
_chemical_formula_sum   'Ga2 Fe2 S5'
_cell_volume   171.78789369
_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
  Ga  Ga0  1  0.72401800  0.72401800  0.72401800  1.0
  Ga  Ga1  1  0.27598200  0.27598200  0.27598200  1.0
  Fe  Fe2  1  0.13533900  0.13533900  0.13533900  1.0
  Fe  Fe3  1  0.86466100  0.86466100  0.86466100  1.0
  S  S4  1  0.63250100  0.63250100  0.63250100  1.0
  S  S5  1  0.22669300  0.22669300  0.22669300  1.0
  S  S6  1  0.36749900  0.36749900  0.36749900  1.0
  S  S7  1  0.77330700  0.77330700  0.77330700  1.0
  S  S8  1  0.50000000  0.50000000  0.50000000  1.0
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