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AlPSe

Alexandria ALEX

Alex-ID: agm002042863 · Space group: C2/m (#12)

Basic Information

Formula
AlPSe
Alex-ID
agm002042863
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.81
ų
Cell a
3.5736
Å
Cell b
7.6060
Å
Cell c
7.8800
Å
α angle
118.13
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPSe
P
2.00 · 33.3%
Al
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.4965
eV/atom
Corrected total energy
-28.2711
eV
Raw total energy
-28.2711
eV

Electronic Structure

Indirect band gap
1.0686
eV
Direct band gap
1.0776
eV
DOS at Fermi level
-0.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1537_spg12

Decomposition

AlP Al2Se3 P

Computed at

2021-09-24 10:14:22

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: agm002042863).

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 agm002042863
data_agm002042863
_cell_length_a     3.57359
_cell_length_b     7.60604
_cell_length_c     7.87998
_cell_angle_alpha  118.13337
_cell_angle_beta   102.81646
_cell_angle_gamma  90.00000
_cell_volume       182.80586
_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 0.70036 0.99158 0.89852 1.00000
  P2 P 0.29964 0.00842 0.10148 1.00000
  Al1 Al 0.23771 0.65571 0.97491 1.00000
  Al2 Al 0.76229 0.34429 0.02509 1.00000
  Se1 Se 0.36696 0.55358 0.23907 1.00000
  Se2 Se 0.63304 0.44642 0.76093 1.00000
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