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Pr2Fe2S2O3

High-Entropy Materials HEA

MP-ID: mp-1079573 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Fe2S2O3
MP-ID
mp-1079573
Elements
4
Sites
9
Density
5.6064
g/cm³
Volume
149.76
ų
Cell a
4.0754
Å
Cell b
4.0754
Å
Cell c
9.4662
Å
α Angle
102.43
°
β Angle
102.43
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
9.81 9.0169 13.4 (0,0,1)
19.69 4.5085 7.7 (0,0,2)
22.37 3.9752 14.1 (1,0,0)
26.42 3.3733 92.7 (1,0,1)
29.72 3.0056 22.5 (0,0,3)
31.03 2.8817 25.3 (1,1,-1)
32.62 2.7450 52.8 (1,1,0)
33.17 2.7009 100.0 (1,0,2)
37.02 2.4281 30.7 (1,1,1)
40.00 2.2542 1.6 (0,0,4)
43.51 2.0801 4.5 (1,1,2)
44.46 2.0377 53.0 (2,0,-1)
45.64 1.9876 1.7 (2,0,0)
49.06 1.8569 2.2 (2,0,1)
50.32 1.8133 3.5 (2,1,-1)
50.62 1.8034 6.4 (0,0,5)
50.77 1.7982 10.0 (1,0,4)
51.47 1.7755 42.7 (1,1,3)
52.46 1.7442 29.3 (2,1,0)
54.40 1.6866 16.8 (2,0,2)
56.58 1.6267 41.1 (2,1,1)
60.57 1.5287 2.7 (1,1,4)
60.91 1.5210 9.0 (1,0,5)
61.33 1.5116 2.3 (2,0,3)
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Energy Properties

Formation Energy/atom
-2.32171
eV/atom
Energy/atom
-7.83834
eV/atom
Energy above Hull
0.0868
eV/atom
Uncorrected Energy
-6.9962
eV/atom
Volume/atom
16.64
ų
c/a Ratio
2.3228

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0003
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.053420
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3689
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3812
J/mol·K
Ω Parameter
1.4893
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.372%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8932
smaller = more stable mixing
VEC
5.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.926
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9875
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079573
Reference Citation

The crystal structure and related material properties of Pr2Fe2S2O3 were obtained from the Materials Project database (MP-ID: mp-1079573, 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_Pr2Fe2S2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07539800
_cell_length_b   4.07539800
_cell_length_c   9.46621977
_cell_angle_alpha   102.43078467
_cell_angle_beta   102.43078467
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Fe2S2O3
_chemical_formula_sum   'Pr2 Fe2 S2 O3'
_cell_volume   149.76087500
_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
  Pr  Pr0  1  0.31655000  0.31655000  0.63310000  1.0
  Pr  Pr1  1  0.68345000  0.68345000  0.36690000  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.00000000  1.0
  S  S4  1  0.90440500  0.90440500  0.80881000  1.0
  S  S5  1  0.09559500  0.09559500  0.19119000  1.0
  O  O6  1  0.75000000  0.25000000  0.50000000  1.0
  O  O7  1  0.25000000  0.75000000  0.50000000  1.0
  O  O8  1  0.50000000  0.50000000  0.00000000  1.0
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