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Al5(PSe)3

Alexandria ALEX

Alex-ID: agm005686994 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Al5(PSe)3
Alex-ID
agm005686994
Elements
3
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
252.69
ų
Cell a
3.8879
Å
Cell b
5.5683
Å
Cell c
11.6723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(PSe)3
Al
5.00 · 45.5%
P
3.00 · 27.3%
Se
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.7096
eV/atom
Corrected total energy
-53.2344
eV
Raw total energy
-53.2344
eV

Electronic Structure

Indirect band gap
1.0059
eV
Direct band gap
1.0059
eV
DOS at Fermi level
-0.0081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_11_spg25

Decomposition

AlP Al2Se3

Computed at

2023-06-22 20:37:04.463229

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: agm005686994).

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 agm005686994
data_agm005686994
_cell_length_a     3.88789
_cell_length_b     5.56825
_cell_length_c     11.67234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.69140
_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
  Al1 Al 0.00000 0.00824 0.16280 1.00000
  Al2 Al 0.00000 0.00824 0.83720 1.00000
  Al3 Al 0.00000 0.00308 0.50000 1.00000
  Al4 Al 0.50000 0.49940 0.66357 1.00000
  Al5 Al 0.50000 0.49940 0.33643 1.00000
  P1 P 0.00000 0.25133 0.66743 1.00000
  P2 P 0.50000 0.75342 0.50000 1.00000
  P3 P 0.00000 0.25133 0.33257 1.00000
  Se1 Se 0.50000 0.73540 0.16072 1.00000
  Se2 Se 0.00000 0.25475 0.00000 1.00000
  Se3 Se 0.50000 0.73540 0.83928 1.00000
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