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CsPtS2

Alexandria ALEX

Alex-ID: agm005669494 · Space group: Cmcm (#63)

Basic Information

Formula
CsPtS2
Alex-ID
agm005669494
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
303.67
ų
Cell a
6.2540
Å
Cell b
7.0306
Å
Cell c
7.5814
Å
α angle
90.00
°
β angle
114.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPtS2
Cs
2.00 · 25.0%
Pt
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-1.0228
eV/atom
Corrected total energy
-38.5814
eV
Raw total energy
-35.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.4396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7981_spg63

Decomposition

CsPt2S3 CsS

Computed at

2023-07-13 14:34:21.931886

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: agm005669494).

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 agm005669494
data_agm005669494
_cell_length_a     6.25402
_cell_length_b     7.03060
_cell_length_c     7.58141
_cell_angle_alpha  90.00000
_cell_angle_beta   114.35930
_cell_angle_gamma  90.00000
_cell_volume       303.67461
_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 0.66351 0.75000 0.32702 1.00000
  Cs2 Cs 0.33649 0.25000 0.67298 1.00000
  Pt1 Pt 0.00083 0.25000 0.00166 1.00000
  Pt2 Pt 0.99917 0.75000 0.99834 1.00000
  S1 S 0.10937 0.50092 0.21873 1.00000
  S2 S 0.89063 0.49908 0.78127 1.00000
  S3 S 0.10937 0.99908 0.21873 1.00000
  S4 S 0.89063 0.00092 0.78127 1.00000
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