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PtC4S2(IO)2

High-Entropy Materials HEA

MP-ID: mp-1102535 · Space group: P-1 (#2)

Basic Information

Formula
PtC4S2(IO)2
MP-ID
mp-1102535
Elements
5
Sites
11
Density
2.6924
g/cm³
Volume
365.78
ų
Cell a
6.5498
Å
Cell b
6.6378
Å
Cell c
8.8346
Å
α Angle
76.55
°
β Angle
81.33
°
γ Angle
80.37
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.37 8.5336 100.0 (0,0,1)
13.81 6.4134 15.7 (1,0,0)
13.85 6.3944 11.5 (0,1,0)
15.45 5.7363 10.6 (0,1,1)
16.29 5.4409 30.2 (1,0,1)
18.19 4.8758 48.8 (1,1,0)
18.56 4.7819 55.9 (1,1,1)
19.03 4.6632 13.5 (0,1,-1)
20.82 4.2668 1.4 (0,0,2)
22.79 3.9022 5.1 (1,-1,-1)
23.17 3.8388 5.9 (1,1,-1)
23.66 3.7606 17.0 (1,0,2)
24.00 3.7078 1.5 (1,-1,1)
24.02 3.7046 13.8 (1,1,2)
26.40 3.3754 2.3 (1,0,-2)
27.49 3.2447 21.9 (0,1,-2)
27.91 3.1972 3.0 (0,2,0)
28.70 3.1108 6.9 (1,-1,-2)
29.03 3.0759 4.1 (2,1,1)
29.45 3.0327 3.5 (1,2,0)
30.91 2.8927 2.2 (2,0,-1)
31.18 2.8682 6.4 (0,2,2)
32.35 2.7675 11.0 (2,1,2)
32.92 2.7206 8.0 (1,0,3)
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Energy Properties

Formation Energy/atom
0.70927
eV/atom
Energy/atom
-5.12835
eV/atom
Energy above Hull
1.4229
eV/atom
Uncorrected Energy
-5.0034
eV/atom
Volume/atom
33.25
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5157
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.6016
J/mol·K
Ω Parameter
2.6892
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.266%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3557
smaller = more stable mixing
VEC
5.091
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.091
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9418
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102535
Reference Citation

The crystal structure and related material properties of PtC4S2(IO)2 were obtained from the Materials Project database (MP-ID: mp-1102535, 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_PtC4S2(IO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54980100
_cell_length_b   6.63777109
_cell_length_c   8.83460376
_cell_angle_alpha   76.54985090
_cell_angle_beta   81.32613374
_cell_angle_gamma   80.37080084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtC4S2(IO)2
_chemical_formula_sum   'Pt1 C4 S2 I2 O2'
_cell_volume   365.77954828
_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
  Pt  Pt0  1  0.00000000  0.00000000  0.00000000  1.0
  C  C1  1  0.20455400  0.69079500  0.30940400  1.0
  C  C2  1  0.79544600  0.30920500  0.69059600  1.0
  C  C3  1  0.33337100  0.70086400  0.40363700  1.0
  C  C4  1  0.66662900  0.29913600  0.59636300  1.0
  S  S5  1  0.99916200  0.76055400  0.22256100  1.0
  S  S6  1  0.00083800  0.23944600  0.77743900  1.0
  I  I7  1  0.30690900  0.75046500  0.87672700  1.0
  I  I8  1  0.69309100  0.24953500  0.12327300  1.0
  O  O9  1  0.81274700  0.66592400  0.29427900  1.0
  O  O10  1  0.18725300  0.33407600  0.70572100  1.0
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