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CsPaS2O

Alexandria ALEX

Alex-ID: agm005000894 · Space group: P2_1/m (#11)

Basic Information

Formula
CsPaS2O
Alex-ID
agm005000894
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
310.79
ų
Cell a
4.1900
Å
Cell b
8.2987
Å
Cell c
9.3511
Å
α angle
107.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPaS2O
Cs
2.00 · 20.0%
Pa
2.00 · 20.0%
S
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5062
eV/atom
Corrected total energy
-72.1925
eV
Raw total energy
-68.1341
eV

Electronic Structure

Indirect band gap
2.1448
eV
Direct band gap
2.1874
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

CsPaS2O

Computed at

2022-07-04 23:32:12.804278

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: agm005000894).

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 agm005000894
data_agm005000894
_cell_length_a     4.18997
_cell_length_b     8.29868
_cell_length_c     9.35112
_cell_angle_alpha  107.08918
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.79392
_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 0.25000 0.69432 0.30776 1.00000
  Cs2 Cs 0.75000 0.30568 0.69224 1.00000
  Pa1 Pa 0.25000 0.81740 0.82751 1.00000
  Pa2 Pa 0.75000 0.18260 0.17249 1.00000
  S1 S 0.75000 0.84518 0.65419 1.00000
  S2 S 0.75000 0.83845 0.03375 1.00000
  S3 S 0.25000 0.15482 0.34581 1.00000
  S4 S 0.25000 0.16155 0.96625 1.00000
  O1 O 0.25000 0.57912 0.77466 1.00000
  O2 O 0.75000 0.42088 0.22534 1.00000
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