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Cs8PS4

Alexandria ALEX

Alex-ID: agm097636091 · Space group: P1 (#1)

Basic Information

Formula
Cs8PS4
Alex-ID
agm097636091
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
602.94
ų
Cell a
5.5823
Å
Cell b
10.6240
Å
Cell c
10.7256
Å
α angle
71.93
°
β angle
94.22
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8PS4
Cs
8.00 · 61.5%
P
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-1.0093
eV/atom
Corrected total energy
-41.8920
eV
Raw total energy
-39.2381
eV

Electronic Structure

Indirect band gap
0.0605
eV
Direct band gap
0.2575
eV
DOS at Fermi level
3.5319
Total magnetisation
1.0315
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

Cs3P7 Cs2S Cs3PS4

Computed at

2025-06-22 11:47:21

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: agm097636091).

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 agm097636091
data_agm097636091
_cell_length_a     5.58234
_cell_length_b     10.62401
_cell_length_c     10.72556
_cell_angle_alpha  71.92553
_cell_angle_beta   94.21828
_cell_angle_gamma  90.16273
_cell_volume       602.93834
_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 0.71217 0.05162 0.27093 1.00000
  Cs2 Cs 0.77065 0.68715 0.09783 1.00000
  Cs3 Cs 0.77364 0.58873 0.74293 1.00000
  Cs4 Cs 0.78545 0.19500 0.58556 1.00000
  Cs5 Cs 0.24611 0.73934 0.42490 1.00000
  Cs6 Cs 0.25690 0.40390 0.29825 1.00000
  Cs7 Cs 0.33365 0.26643 0.88822 1.00000
  Cs8 Cs 0.31270 0.89686 0.80823 1.00000
  P1 P 0.14274 0.97127 0.08966 1.00000
  S1 S 0.86457 0.04308 0.93855 1.00000
  S2 S 0.28453 0.55978 0.94068 1.00000
  S3 S 0.75834 0.53525 0.43644 1.00000
  S4 S 0.25855 0.06161 0.47782 1.00000
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