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AlHSe2

Alexandria ALEX

Alex-ID: agm003069332 · Space group: I4_1/amd (#141)

Basic Information

Formula
AlHSe2
Alex-ID
agm003069332
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
144.79
ų
Cell a
4.9674
Å
Cell b
4.9674
Å
Cell c
6.8389
Å
α angle
68.70
°
β angle
68.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlHSe2
H
2.00 · 25.0%
Al
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5818
eV/atom
Formation energy
0.0091
eV/atom
Corrected total energy
-27.8598
eV
Raw total energy
-27.8598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

AlHSe2

Computed at

2015-08-08 03:22:23

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: agm003069332).

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 agm003069332
data_agm003069332
_cell_length_a     4.96741
_cell_length_b     4.96741
_cell_length_c     6.83893
_cell_angle_alpha  68.70489
_cell_angle_beta   68.70489
_cell_angle_gamma  90.00000
_cell_volume       144.79403
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.78333 0.78333 0.43335 1.00000
  Se2 Se 0.96667 0.46667 0.06665 1.00000
  Se3 Se 0.21667 0.21667 0.56665 1.00000
  Se4 Se 0.53333 0.03333 0.93335 1.00000
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