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Pd2SeCl4

Alexandria ALEX

Alex-ID: agm096175083 · Space group: Pm (#6)

Basic Information

Formula
Pd2SeCl4
Alex-ID
agm096175083
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
218.06
ų
Cell a
7.5972
Å
Cell b
3.4684
Å
Cell c
8.4087
Å
α angle
90.00
°
β angle
100.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2SeCl4
Pd
2.00 · 28.6%
Se
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.7415
eV/atom
Corrected total energy
-24.0820
eV
Raw total energy
-24.0820
eV

Electronic Structure

Indirect band gap
0.8026
eV
Direct band gap
0.9923
eV
DOS at Fermi level
-0.1219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Pd(SeCl3)2 PdSeCl PdCl2

Computed at

2025-04-11 23:55:38

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: agm096175083).

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 agm096175083
data_agm096175083
_cell_length_a     7.59722
_cell_length_b     3.46844
_cell_length_c     8.40871
_cell_angle_alpha  90.00000
_cell_angle_beta   100.22090
_cell_angle_gamma  90.00000
_cell_volume       218.05728
_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 0.93374 0.00000 0.00378 1.00000
  Pd2 Pd 0.45666 0.00000 0.51077 1.00000
  Se1 Se 0.05707 0.50000 0.86158 1.00000
  Cl1 Cl 0.79457 0.50000 0.13545 1.00000
  Cl2 Cl 0.66372 0.50000 0.57357 1.00000
  Cl3 Cl 0.25019 0.50000 0.44649 1.00000
  Cl4 Cl 0.34405 0.50000 0.96835 1.00000
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