Navigation

HEAS Data Platform · Materials Science Database

CsPS2

Alexandria ALEX

Alex-ID: agm005648704 · Space group: Imma (#74)

Basic Information

Formula
CsPS2
Alex-ID
agm005648704
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
259.90
ų
Cell a
4.1632
Å
Cell b
8.5476
Å
Cell c
8.5476
Å
α angle
109.54
°
β angle
104.08
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPS2
Cs
2.00 · 25.0%
P
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-1.0250
eV/atom
Corrected total energy
-37.2428
eV
Raw total energy
-34.5889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
1.3351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9497_spg74

Decomposition

Cs3P4S9 Cs3PS4 P

Computed at

2023-07-13 08:04:45.913878

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: agm005648704).

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 agm005648704
data_agm005648704
_cell_length_a     4.16321
_cell_length_b     8.54759
_cell_length_c     8.54759
_cell_angle_alpha  109.54012
_cell_angle_beta   104.08460
_cell_angle_gamma  104.08464
_cell_volume       259.89533
_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 0.25400 0.94509 0.55845 1.00000
  Cs2 Cs 0.75400 0.55845 0.94509 1.00000
  P1 P 0.25449 0.30105 0.20264 1.00000
  P2 P 0.75449 0.20264 0.30105 1.00000
  S1 S 0.94370 0.31546 0.56708 1.00000
  S2 S 0.44370 0.56708 0.31546 1.00000
  S3 S 0.56511 0.93659 0.18814 1.00000
  S4 S 0.06511 0.18814 0.93659 1.00000
Get direct link