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Cs4PtS2

Alexandria ALEX

Alex-ID: agm096342102 · Space group: P1 (#1)

Basic Information

Formula
Cs4PtS2
Alex-ID
agm096342102
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.32
ų
Cell a
4.5910
Å
Cell b
6.3275
Å
Cell c
9.6801
Å
α angle
101.74
°
β angle
90.11
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PtS2
Cs
4.00 · 57.1%
Pt
1.00 · 14.3%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.9246
eV/atom
Corrected total energy
-24.2410
eV
Raw total energy
-22.9141
eV

Electronic Structure

Indirect band gap
0.7580
eV
Direct band gap
1.2748
eV
DOS at Fermi level
-0.0884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_611_spg6

Decomposition

Cs2S Pt

Computed at

2025-04-11 13:15:54

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: agm096342102).

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 agm096342102
data_agm096342102
_cell_length_a     4.59103
_cell_length_b     6.32745
_cell_length_c     9.68005
_cell_angle_alpha  101.74176
_cell_angle_beta   90.11012
_cell_angle_gamma  89.82729
_cell_volume       275.31531
_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 0.78227 0.50603 0.79487 1.00000
  Cs2 Cs 0.78186 0.08299 0.34382 1.00000
  Cs3 Cs 0.28240 0.95850 0.67110 1.00000
  Cs4 Cs 0.27919 0.50351 0.17239 1.00000
  Pt1 Pt 0.29672 0.97229 0.01597 1.00000
  S1 S 0.79594 0.04707 0.98311 1.00000
  S2 S 0.28163 0.42961 0.51874 1.00000
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