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PSeCl

Alexandria ALEX

Alex-ID: agm005642483 · Space group: P-1 (#2)

Basic Information

Formula
PSeCl
Alex-ID
agm005642483
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.90
ų
Cell a
3.3641
Å
Cell b
9.4606
Å
Cell c
7.1761
Å
α angle
82.74
°
β angle
75.08
°
γ angle
88.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PSeCl
P
2.00 · 33.3%
Se
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.4866
eV/atom
Corrected total energy
-23.2280
eV
Raw total energy
-23.2279
eV

Electronic Structure

Indirect band gap
2.1324
eV
Direct band gap
2.1491
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11074_spg2

Decomposition

PSe Se PCl3

Computed at

2023-06-18 06:35:19.747008

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: agm005642483).

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 agm005642483
data_agm005642483
_cell_length_a     3.36406
_cell_length_b     9.46059
_cell_length_c     7.17609
_cell_angle_alpha  82.74225
_cell_angle_beta   75.07659
_cell_angle_gamma  88.86494
_cell_volume       218.89547
_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
  P1 P 0.16913 0.33168 0.20258 1.00000
  P2 P 0.07088 0.98163 0.41453 1.00000
  Se1 Se 0.68250 0.90885 0.21883 1.00000
  Se2 Se 0.55754 0.40443 0.39830 1.00000
  Cl1 Cl 0.94928 0.82314 0.65226 1.00000
  Cl2 Cl 0.29128 0.49023 0.96488 1.00000
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