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Cs2BiPS4

Alexandria ALEX

Alex-ID: agm004770179 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2BiPS4
Alex-ID
agm004770179
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
610.71
ų
Cell a
6.5432
Å
Cell b
8.0924
Å
Cell c
13.0276
Å
α angle
84.17
°
β angle
75.46
°
γ angle
66.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BiPS4
Cs
4.00 · 25.0%
Bi
2.00 · 12.5%
P
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3432
eV/atom
Formation energy
-0.7830
eV/atom
Corrected total energy
-67.5555
eV
Raw total energy
-62.2478
eV

Electronic Structure

Indirect band gap
0.6841
eV
Direct band gap
0.9261
eV
DOS at Fermi level
-0.1401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs3P4S9 Cs3PS4 CsBi3S5 P

Computed at

2022-07-19 09:06:12.472735

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: agm004770179).

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 agm004770179
data_agm004770179
_cell_length_a     6.54322
_cell_length_b     8.09238
_cell_length_c     13.02763
_cell_angle_alpha  84.17289
_cell_angle_beta   75.45570
_cell_angle_gamma  66.15381
_cell_volume       610.71006
_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 0.17938 0.00000 0.64125 1.00000
  Cs2 Cs 0.82062 0.00000 0.35875 1.00000
  Cs3 Cs 0.57062 0.50000 0.85875 1.00000
  Cs4 Cs 0.92938 0.50000 0.14125 1.00000
  Bi1 Bi 0.75000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.33088 0.80625 0.10297 1.00000
  S2 S 0.24010 0.19375 0.89703 1.00000
  S3 S 0.86287 0.80625 0.89703 1.00000
  S4 S 0.56615 0.19375 0.10297 1.00000
  S5 S 0.41912 0.69375 0.39703 1.00000
  S6 S 0.50990 0.30625 0.60297 1.00000
  S7 S 0.88713 0.69375 0.60297 1.00000
  S8 S 0.18385 0.30625 0.39703 1.00000
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