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Al(Se3O4)2

Alexandria ALEX

Alex-ID: agm072874834 · Space group: P-1 (#2)

Basic Information

Formula
Al(Se3O4)2
Alex-ID
agm072874834
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
289.99
ų
Cell a
5.0677
Å
Cell b
6.9832
Å
Cell c
9.5535
Å
α angle
97.45
°
β angle
107.54
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(Se3O4)2
Al
1.00 · 6.7%
Se
6.00 · 40.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-1.2271
eV/atom
Corrected total energy
-82.7619
eV
Raw total energy
-77.1436
eV

Electronic Structure

Indirect band gap
0.3831
eV
Direct band gap
0.5852
eV
DOS at Fermi level
0.1831
Total magnetisation
1.0135
μB

Additional Information

Prototype ID

AB6C8_1104_spg2

Decomposition

Al2Se4O11 SeO2 Se

Computed at

2024-10-07 01:33:57.494830

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: agm072874834).

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 agm072874834
data_agm072874834
_cell_length_a     5.06768
_cell_length_b     6.98321
_cell_length_c     9.55349
_cell_angle_alpha  97.44935
_cell_angle_beta   107.54420
_cell_angle_gamma  111.01275
_cell_volume       289.98980
_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 0.00000 0.00000 1.00000
  Se1 Se 0.58904 0.83313 0.44788 1.00000
  Se2 Se 0.27763 0.74511 0.81200 1.00000
  Se3 Se 0.77639 0.29114 0.79373 1.00000
  Se4 Se 0.41096 0.16687 0.55212 1.00000
  Se5 Se 0.72237 0.25489 0.18800 1.00000
  Se6 Se 0.22361 0.70886 0.20627 1.00000
  O1 O 0.59087 0.81793 0.97475 1.00000
  O2 O 0.40913 0.18207 0.02525 1.00000
  O3 O 0.99150 0.24004 0.11827 1.00000
  O4 O 0.86018 0.54266 0.23646 1.00000
  O5 O 0.14275 0.92530 0.18724 1.00000
  O6 O 0.00850 0.75996 0.88173 1.00000
  O7 O 0.13982 0.45734 0.76354 1.00000
  O8 O 0.85725 0.07470 0.81276 1.00000
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