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Cs2PaBS5

Alexandria ALEX

Alex-ID: agm005155789 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2PaBS5
Alex-ID
agm005155789
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
590.98
ų
Cell a
4.1843
Å
Cell b
9.5452
Å
Cell c
15.1654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaBS5
Cs
4.00 · 22.2%
Pa
2.00 · 11.1%
B
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
-1.4787
eV/atom
Corrected total energy
-103.6698
eV
Raw total energy
-97.0352
eV

Electronic Structure

Indirect band gap
1.6379
eV
Direct band gap
1.7114
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

CsBS2 CsPaS3

Computed at

2023-01-21 04:19:48.271638

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: agm005155789).

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 agm005155789
data_agm005155789
_cell_length_a     4.18430
_cell_length_b     9.54523
_cell_length_c     15.16537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.66104
_cell_volume       590.97793
_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 0.87137 0.74273 0.84760 1.00000
  Cs2 Cs 0.11297 0.22593 0.66412 1.00000
  Cs3 Cs 0.12863 0.25727 0.34760 1.00000
  Cs4 Cs 0.88703 0.77407 0.16412 1.00000
  Pa1 Pa 0.82695 0.65390 0.53831 1.00000
  Pa2 Pa 0.17305 0.34610 0.03831 1.00000
  B1 B 0.57581 0.15161 0.89870 1.00000
  B2 B 0.42419 0.84839 0.39870 1.00000
  S1 S 0.30463 0.60926 0.01333 1.00000
  S2 S 0.67230 0.34461 0.91157 1.00000
  S3 S 0.51687 0.03373 0.81104 1.00000
  S4 S 0.32712 0.65424 0.64817 1.00000
  S5 S 0.95845 0.91690 0.49113 1.00000
  S6 S 0.69537 0.39074 0.51333 1.00000
  S7 S 0.32770 0.65539 0.41157 1.00000
  S8 S 0.48313 0.96627 0.31104 1.00000
  S9 S 0.67288 0.34576 0.14817 1.00000
  S10 S 0.04155 0.08310 0.99113 1.00000
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