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Ga2Fe2S5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079795 · Space group: P-3m1 (#164)

Basic Information

Formula
Ga2Fe2S5
MP-ID
mp-1079795
Elements
3
Sites
9
Density
3.9738
g/cm³
Volume
171.94
ų
Cell a
3.6280
Å
Cell b
3.6280
Å
Cell c
15.0835
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
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
5.86 15.0835 59.5 (0,0,0,1)
11.73 7.5418 3.7 (0,0,0,2)
17.64 5.0278 36.0 (0,0,0,3)
23.59 3.7709 33.7 (0,0,0,4)
28.41 3.1420 42.1 (1,0,-1,0)
28.41 3.1420 21.0 (1,-1,0,0)
29.03 3.0759 27.1 (1,0,-1,1)
29.61 3.0167 3.0 (0,0,0,5)
30.83 2.9003 47.0 (1,0,-1,2)
33.64 2.6645 100.0 (1,0,-1,3)
35.72 2.5139 2.3 (0,0,0,6)
37.25 2.4139 25.1 (1,0,-1,4)
37.25 2.4139 12.5 (1,-1,0,4)
41.50 2.1761 30.7 (1,0,-1,5)
41.50 2.1761 15.4 (1,-1,0,5)
48.27 1.8854 2.7 (0,0,0,8)
50.30 1.8140 26.3 (1,1,-2,0)
50.30 1.8140 52.7 (2,-1,-1,0)
51.42 1.7770 56.5 (1,0,-1,7)
51.42 1.7770 28.3 (1,-1,0,7)
53.72 1.7064 3.8 (1,1,-2,3)
53.72 1.7064 7.6 (2,-1,-1,3)
54.77 1.6760 1.1 (0,0,0,9)
56.28 1.6347 5.3 (1,1,-2,4)
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Energy Properties

Formation Energy/atom
-0.69223
eV/atom
Energy/atom
-5.54592
eV/atom
Energy above Hull
0.1798
eV/atom
Uncorrected Energy
-5.2665
eV/atom
Volume/atom
19.10
ų
c/a Ratio
4.1575

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.4540
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.043350
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
0.384
Family
S-rich Multi-Component
Matrix Element
S · 0.556

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079795
Reference Citation

The crystal structure and related material properties of Ga2Fe2S5 were obtained from the Materials Project database (MP-ID: mp-1079795, 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   3.62802901
_cell_length_b   3.62802901
_cell_length_c   15.08350900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2Fe2S5
_chemical_formula_sum   'Ga2 Fe2 S5'
_cell_volume   171.93908024
_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  0.66666700  0.33333300  0.17506800  1.0
  Ga  Ga1  1  0.33333300  0.66666700  0.82493200  1.0
  Fe  Fe2  1  0.66666700  0.33333300  0.59057400  1.0
  Fe  Fe3  1  0.33333300  0.66666700  0.40942600  1.0
  S  S4  1  0.00000000  0.00000000  0.50000000  1.0
  S  S5  1  0.66666700  0.33333300  0.32284600  1.0
  S  S6  1  0.33333300  0.66666700  0.67715400  1.0
  S  S7  1  0.66666700  0.33333300  0.89483600  1.0
  S  S8  1  0.33333300  0.66666700  0.10516400  1.0
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