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AlSeF

Alexandria ALEX

Alex-ID: agm005685182 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AlSeF
Alex-ID
agm005685182
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.52
ų
Cell a
6.9402
Å
Cell b
5.7452
Å
Cell c
8.1671
Å
α angle
97.23
°
β angle
72.28
°
γ angle
34.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSeF
Al
2.00 · 33.3%
Se
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-2.1030
eV/atom
Corrected total energy
-29.9311
eV
Raw total energy
-29.9311
eV

Electronic Structure

Indirect band gap
3.0378
eV
Direct band gap
3.0989
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10823_spg12

Decomposition

Al2Se3 AlF3

Computed at

2023-06-17 08:51:34.701599

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: agm005685182).

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 agm005685182
data_agm005685182
_cell_length_a     6.94016
_cell_length_b     5.74517
_cell_length_c     8.16708
_cell_angle_alpha  97.22906
_cell_angle_beta   72.27722
_cell_angle_gamma  34.46489
_cell_volume       125.52115
_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 0.11894 0.34342 0.25386 1.00000
  Al2 Al 0.88106 0.65658 0.74614 1.00000
  Se1 Se 0.47073 0.77742 0.35143 1.00000
  Se2 Se 0.52927 0.22258 0.64857 1.00000
  F1 F 0.62039 0.68124 0.91970 1.00000
  F2 F 0.37961 0.31876 0.08030 1.00000
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