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PtC4S2(IO)2

Alexandria ALEX

Alex-ID: agm005508552 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PtC4S2(IO)2
Alex-ID
agm005508552
Elements
5
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.82
ų
Cell a
6.3770
Å
Cell b
6.2942
Å
Cell c
9.0744
Å
α angle
67.96
°
β angle
85.90
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtC4S2(IO)2
Pt
1.00 · 9.1%
C
4.00 · 36.4%
S
2.00 · 18.2%
I
2.00 · 18.2%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.7356
eV/atom
Formation energy
0.0390
eV/atom
Corrected total energy
-63.8266
eV
Raw total energy
-61.0951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
1.8033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_24_spg2

Decomposition

CO2 PtS2 I C

Computed at

2023-03-15 14:25:43.269356

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508552).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005508552
data_agm005508552
_cell_length_a     6.37702
_cell_length_b     6.29416
_cell_length_c     9.07437
_cell_angle_alpha  67.96134
_cell_angle_beta   85.89948
_cell_angle_gamma  60.46411
_cell_volume       290.81749
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  C1 C 0.20023 0.68626 0.36140 1.00000
  C2 C 0.79977 0.31374 0.63860 1.00000
  C3 C 0.39520 0.56393 0.45253 1.00000
  C4 C 0.60480 0.43607 0.54747 1.00000
  S1 S 0.92784 0.80149 0.26482 1.00000
  S2 S 0.07216 0.19851 0.73518 1.00000
  I1 I 0.23909 0.52230 0.99772 1.00000
  I2 I 0.76091 0.47770 0.00228 1.00000
  O1 O 0.72844 0.99136 0.32416 1.00000
  O2 O 0.27156 0.00864 0.67584 1.00000
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