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H4PdWS4N

Alexandria ALEX

Alex-ID: agm006333147 · Space group: I222 (#23)

Basic Information

Formula
H4PdWS4N
Alex-ID
agm006333147
Elements
5
Sites
11
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
205.00
ų
Cell a
6.6574
Å
Cell b
6.6574
Å
Cell c
6.6574
Å
α angle
128.85
°
β angle
107.85
°
γ angle
93.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4PdWS4N
H
4.00 · 36.4%
Pd
1.00 · 9.1%
W
1.00 · 9.1%
S
4.00 · 36.4%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.7164
eV/atom
Corrected total energy
-63.4472
eV
Raw total energy
-60.7934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0865
eV
DOS at Fermi level
6.5524
Total magnetisation
0.8559
μB

Additional Information

Prototype ID

ABCD4E4_13_spg1

Decomposition

H8SN2 PdS PdS2 WS2

Computed at

2024-02-24 11:40:05

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: agm006333147).

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 agm006333147
data_agm006333147
_cell_length_a     6.65738
_cell_length_b     6.65738
_cell_length_c     6.65738
_cell_angle_alpha  128.85048
_cell_angle_beta   107.84822
_cell_angle_gamma  93.79652
_cell_volume       205.00259
_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
  H1 H 0.51324 0.03798 0.68131 1.00000
  H2 H 0.48676 0.16807 0.52474 1.00000
  H3 H 0.35667 0.83193 0.31869 1.00000
  H4 H 0.64333 0.96202 0.47526 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  W1 W 0.00000 0.50000 0.50000 1.00000
  S1 S 0.30637 0.42195 0.43668 1.00000
  S2 S 0.69363 0.13031 0.11558 1.00000
  S3 S 0.01473 0.57805 0.88442 1.00000
  S4 S 0.98527 0.86969 0.56332 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
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