Navigation

HEAS Data Platform · Materials Science Database

Cs4P2PtS8

Alexandria ALEX

Alex-ID: agm020147757 · Space group: P-1 (#2)

Basic Information

Formula
Cs4P2PtS8
Alex-ID
agm020147757
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
516.58
ų
Cell a
7.2993
Å
Cell b
7.6344
Å
Cell c
9.7520
Å
α angle
84.52
°
β angle
75.33
°
γ angle
79.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4P2PtS8
Cs
4.00 · 26.7%
P
2.00 · 13.3%
Pt
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2337
eV/atom
Corrected total energy
-71.8593
eV
Raw total energy
-66.5516
eV

Electronic Structure

Indirect band gap
2.0956
eV
Direct band gap
2.1370
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D8_46_spg2

Decomposition

Cs4P2PtS8

Computed at

2024-09-25 02:08:27.087507

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: agm020147757).

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 agm020147757
data_agm020147757
_cell_length_a     7.29930
_cell_length_b     7.63443
_cell_length_c     9.75198
_cell_angle_alpha  84.52112
_cell_angle_beta   75.32738
_cell_angle_gamma  79.73547
_cell_volume       516.57874
_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
  Cs1 Cs 0.24387 0.29635 0.12988 1.00000
  Cs2 Cs 0.70460 0.24540 0.52061 1.00000
  Cs3 Cs 0.29540 0.75460 0.47939 1.00000
  Cs4 Cs 0.75613 0.70365 0.87012 1.00000
  P1 P 0.83513 0.76199 0.27339 1.00000
  P2 P 0.16487 0.23801 0.72661 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  S1 S 0.71540 0.00220 0.17902 1.00000
  S2 S 0.74528 0.54728 0.22132 1.00000
  S3 S 0.11860 0.78421 0.15845 1.00000
  S4 S 0.79314 0.76961 0.48548 1.00000
  S5 S 0.20686 0.23039 0.51452 1.00000
  S6 S 0.88140 0.21579 0.84155 1.00000
  S7 S 0.25472 0.45272 0.77868 1.00000
  S8 S 0.28460 0.99780 0.82098 1.00000
Get direct link