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AlSe

Alexandria ALEX

Alex-ID: agm004469552 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AlSe
Alex-ID
agm004469552
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
291.68
ų
Cell a
11.5436
Å
Cell b
3.8223
Å
Cell c
6.6107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSe
Al
6.00 · 50.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3109
eV/atom
Formation energy
-0.4072
eV/atom
Corrected total energy
-48.3029
eV
Raw total energy
-48.3029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2225_spg31

Decomposition

AlSe

Computed at

2022-05-29 11:21:34.532692

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: agm004469552).

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 agm004469552
data_agm004469552
_cell_length_a     11.54360
_cell_length_b     3.82228
_cell_length_c     6.61067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.68174
_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 0.81642 0.18077 0.61341 1.00000
  Al2 Al 0.68358 0.81923 0.11341 1.00000
  Al3 Al 0.18358 0.18077 0.61341 1.00000
  Al4 Al 0.31642 0.81923 0.11341 1.00000
  Al5 Al 0.00000 0.75805 0.49093 1.00000
  Al6 Al 0.50000 0.24195 0.99093 1.00000
  Se1 Se 0.80283 0.31322 0.24437 1.00000
  Se2 Se 0.69717 0.68678 0.74437 1.00000
  Se3 Se 0.19717 0.31322 0.24437 1.00000
  Se4 Se 0.30283 0.68678 0.74437 1.00000
  Se5 Se 0.00000 0.33088 0.79550 1.00000
  Se6 Se 0.50000 0.66912 0.29550 1.00000
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