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Al2P2Se5

Alexandria ALEX

Alex-ID: agm005502652 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Al2P2Se5
Alex-ID
agm005502652
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.76
ų
Cell a
3.8525
Å
Cell b
3.8525
Å
Cell c
17.6058
Å
α angle
80.92
°
β angle
80.92
°
γ angle
57.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2P2Se5
Al
2.00 · 22.2%
P
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2794
eV/atom
Formation energy
-0.2270
eV/atom
Corrected total energy
-37.8066
eV
Raw total energy
-37.8066
eV

Electronic Structure

Indirect band gap
0.1497
eV
Direct band gap
0.4319
eV
DOS at Fermi level
0.5935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_160_spg12

Decomposition

PSe Al2Se3

Computed at

2023-03-19 11:39:48.400629

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: agm005502652).

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 agm005502652
data_agm005502652
_cell_length_a     3.85246
_cell_length_b     3.85246
_cell_length_c     17.60581
_cell_angle_alpha  80.92235
_cell_angle_beta   80.92235
_cell_angle_gamma  57.49127
_cell_volume       216.75594
_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 0.29053 0.29053 0.19199 1.00000
  Al2 Al 0.70947 0.70947 0.80801 1.00000
  P1 P 0.28801 0.28801 0.59150 1.00000
  P2 P 0.71199 0.71199 0.40850 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.38017 0.38017 0.31997 1.00000
  Se3 Se 0.61983 0.61983 0.68003 1.00000
  Se4 Se 0.34434 0.34434 0.87519 1.00000
  Se5 Se 0.65566 0.65566 0.12481 1.00000
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