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OsPtS6

Alexandria ALEX

Alex-ID: agm071108409 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
OsPtS6
Alex-ID
agm071108409
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
999.47
ų
Cell a
9.9982
Å
Cell b
9.9982
Å
Cell c
9.9982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsPtS6
Os
4.00 · 12.5%
Pt
4.00 · 12.5%
S
24.00 · 75.0%

Energy & Stability

Energy above hull
0.3015
eV/atom
Formation energy
-0.4150
eV/atom
Corrected total energy
-181.6113
eV
Raw total energy
-165.6883
eV

Electronic Structure

Indirect band gap
0.5069
eV
Direct band gap
0.5157
eV
DOS at Fermi level
-0.6267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

PtS2 PtS11 OsS2

Computed at

2024-08-07 08:08:29.346397

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: agm071108409).

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 agm071108409
data_agm071108409
_cell_length_a     9.99822
_cell_length_b     9.99822
_cell_length_c     9.99822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       999.46736
_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
  Os1 Os 0.62500 0.62500 0.62500 1.00000
  Os2 Os 0.87500 0.37500 0.12500 1.00000
  Os3 Os 0.37500 0.12500 0.87500 1.00000
  Os4 Os 0.12500 0.87500 0.37500 1.00000
  Pt1 Pt 0.12500 0.12500 0.12500 1.00000
  Pt2 Pt 0.37500 0.87500 0.62500 1.00000
  Pt3 Pt 0.87500 0.62500 0.37500 1.00000
  Pt4 Pt 0.62500 0.37500 0.87500 1.00000
  S1 S 0.39743 0.64769 0.56622 1.00000
  S2 S 0.10257 0.35231 0.06622 1.00000
  S3 S 0.60257 0.14769 0.93378 1.00000
  S4 S 0.89743 0.85231 0.43378 1.00000
  S5 S 0.56622 0.39743 0.64769 1.00000
  S6 S 0.06622 0.10257 0.35231 1.00000
  S7 S 0.93378 0.60257 0.14769 1.00000
  S8 S 0.43378 0.89743 0.85231 1.00000
  S9 S 0.64769 0.56622 0.39743 1.00000
  S10 S 0.35231 0.06622 0.10257 1.00000
  S11 S 0.14769 0.93378 0.60257 1.00000
  S12 S 0.85231 0.43378 0.89743 1.00000
  S13 S 0.89769 0.14743 0.18378 1.00000
  S14 S 0.60231 0.85257 0.68378 1.00000
  S15 S 0.39769 0.35257 0.81622 1.00000
  S16 S 0.10231 0.64743 0.31622 1.00000
  S17 S 0.64743 0.31622 0.10231 1.00000
  S18 S 0.35257 0.81622 0.39769 1.00000
  S19 S 0.85257 0.68378 0.60231 1.00000
  S20 S 0.14743 0.18378 0.89769 1.00000
  S21 S 0.81622 0.39769 0.35257 1.00000
  S22 S 0.31622 0.10231 0.64743 1.00000
  S23 S 0.18378 0.89769 0.14743 1.00000
  S24 S 0.68378 0.60231 0.85257 1.00000
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