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PdS4F

Alexandria ALEX

Alex-ID: agm005751986 · Space group: P-1 (#2)

Basic Information

Formula
PdS4F
Alex-ID
agm005751986
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.99
ų
Cell a
9.0616
Å
Cell b
5.6144
Å
Cell c
7.2484
Å
α angle
79.67
°
β angle
50.37
°
γ angle
92.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdS4F
Pd
2.00 · 16.7%
S
8.00 · 66.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
-0.7434
eV/atom
Corrected total energy
-55.1667
eV
Raw total energy
-49.8591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1265
eV
DOS at Fermi level
2.3653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2992_spg2

Decomposition

SF4 PdS11 PdS2

Computed at

2023-07-28 09:49:31.970391

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: agm005751986).

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 agm005751986
data_agm005751986
_cell_length_a     9.06158
_cell_length_b     5.61438
_cell_length_c     7.24837
_cell_angle_alpha  79.66707
_cell_angle_beta   50.37076
_cell_angle_gamma  92.70007
_cell_volume       272.98811
_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
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  S1 S 0.19387 0.34172 0.90841 1.00000
  S2 S 0.24310 0.30822 0.14242 1.00000
  S3 S 0.80613 0.65828 0.09159 1.00000
  S4 S 0.75690 0.69178 0.85758 1.00000
  S5 S 0.40203 0.09518 0.52975 1.00000
  S6 S 0.14103 0.65110 0.35437 1.00000
  S7 S 0.59797 0.90482 0.47025 1.00000
  S8 S 0.85897 0.34890 0.64563 1.00000
  F1 F 0.70317 0.17840 0.95597 1.00000
  F2 F 0.29683 0.82160 0.04403 1.00000
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