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Cs2PdWS4

Alexandria ALEX

Alex-ID: agm004770108 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2PdWS4
Alex-ID
agm004770108
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
506.71
ų
Cell a
5.6707
Å
Cell b
7.7621
Å
Cell c
12.6874
Å
α angle
85.32
°
β angle
77.09
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PdWS4
Cs
4.00 · 25.0%
Pd
2.00 · 12.5%
W
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2597
eV/atom
Corrected total energy
-92.8929
eV
Raw total energy
-87.5852
eV

Electronic Structure

Indirect band gap
1.0934
eV
Direct band gap
1.3352
eV
DOS at Fermi level
-0.0195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Cs2PdWS4

Computed at

2023-01-30 22:45:32.210108

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: agm004770108).

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 agm004770108
data_agm004770108
_cell_length_a     5.67067
_cell_length_b     7.76206
_cell_length_c     12.68740
_cell_angle_alpha  85.31763
_cell_angle_beta   77.08669
_cell_angle_gamma  68.57509
_cell_volume       506.71178
_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 0.17557 0.00000 0.64887 1.00000
  Cs2 Cs 0.82443 1.00000 0.35113 1.00000
  Cs3 Cs 0.57443 0.50000 0.85113 1.00000
  Cs4 Cs 0.92557 0.50000 0.14887 1.00000
  Pd1 Pd 0.75000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  W1 W 0.25000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  S1 S 0.31894 0.81469 0.10548 1.00000
  S2 S 0.23911 0.18531 0.89452 1.00000
  S3 S 0.86637 0.81469 0.89452 1.00000
  S4 S 0.57558 0.18531 0.10548 1.00000
  S5 S 0.43106 0.68531 0.39452 1.00000
  S6 S 0.51089 0.31469 0.60548 1.00000
  S7 S 0.88363 0.68531 0.60548 1.00000
  S8 S 0.17442 0.31469 0.39452 1.00000
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