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Al2H7Se

Alexandria ALEX

Alex-ID: agm006198342 · Space group: P-1 (#2)

Basic Information

Formula
Al2H7Se
Alex-ID
agm006198342
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.27
ų
Cell a
3.4132
Å
Cell b
5.4044
Å
Cell c
6.6229
Å
α angle
110.70
°
β angle
90.72
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H7Se
Al
2.00 · 20.0%
H
7.00 · 70.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-34.0075
eV
Raw total energy
-34.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_313_spg2

Decomposition

AlH5Se AlH3 Al2Se3

Computed at

2024-01-29 03:43:12.514887

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: agm006198342).

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 agm006198342
data_agm006198342
_cell_length_a     3.41317
_cell_length_b     5.40438
_cell_length_c     6.62294
_cell_angle_alpha  110.70266
_cell_angle_beta   90.71794
_cell_angle_gamma  89.45196
_cell_volume       114.26769
_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 0.50272 0.26935 0.62341 1.00000
  Al2 Al 0.49728 0.73065 0.37659 1.00000
  H1 H 0.96935 0.93504 0.77734 1.00000
  H2 H 0.03065 0.06496 0.22266 1.00000
  H3 H 0.91406 0.15334 0.17679 1.00000
  H4 H 0.00279 0.21525 0.59297 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
  H6 H 0.08594 0.84666 0.82321 1.00000
  H7 H 0.99721 0.78475 0.40703 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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