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Cs2PaCoS4

Alexandria ALEX

Alex-ID: agm004766892 · Space group: Fddd (#70)

Basic Information

Formula
Cs2PaCoS4
Alex-ID
agm004766892
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
584.81
ų
Cell a
6.1220
Å
Cell b
7.8968
Å
Cell c
13.4749
Å
α angle
84.95
°
β angle
76.87
°
γ angle
67.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaCoS4
Cs
4.00 · 25.0%
Pa
2.00 · 12.5%
Co
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2674
eV/atom
Formation energy
-1.3600
eV/atom
Corrected total energy
-91.4503
eV
Raw total energy
-86.1426
eV

Electronic Structure

Indirect band gap
0.0063
eV
Direct band gap
0.1398
eV
DOS at Fermi level
12.2264
Total magnetisation
3.9603
μB

Additional Information

Prototype ID

ABC2D4_702_spg70

Decomposition

Cs3PaS4 CsPaS3 Co9S8 Co

Computed at

2023-01-30 13:13:04.763112

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: agm004766892).

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 agm004766892
data_agm004766892
_cell_length_a     6.12205
_cell_length_b     7.89684
_cell_length_c     13.47488
_cell_angle_alpha  84.94827
_cell_angle_beta   76.86977
_cell_angle_gamma  67.19312
_cell_volume       584.80918
_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 0.17857 0.00000 0.64285 1.00000
  Cs2 Cs 0.82143 0.00000 0.35715 1.00000
  Cs3 Cs 0.57143 0.50000 0.85715 1.00000
  Cs4 Cs 0.92857 0.50000 0.14285 1.00000
  Pa1 Pa 0.75000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32725 0.81223 0.09639 1.00000
  S2 S 0.23586 0.18777 0.90361 1.00000
  S3 S 0.86053 0.81223 0.90361 1.00000
  S4 S 0.57637 0.18777 0.09639 1.00000
  S5 S 0.42275 0.68777 0.40361 1.00000
  S6 S 0.51414 0.31223 0.59639 1.00000
  S7 S 0.88947 0.68777 0.59639 1.00000
  S8 S 0.17363 0.31223 0.40361 1.00000
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