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Al2VH8Se

Alexandria ALEX

Alex-ID: agm007489727 · Space group: P-1 (#2)

Basic Information

Formula
Al2VH8Se
Alex-ID
agm007489727
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.73
ų
Cell a
4.1506
Å
Cell b
4.5034
Å
Cell c
7.8289
Å
α angle
83.74
°
β angle
72.14
°
γ angle
64.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2VH8Se
Al
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2804
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-45.7738
eV
Raw total energy
-45.7738
eV

Electronic Structure

Indirect band gap
0.3791
eV
Direct band gap
0.4290
eV
DOS at Fermi level
0.1529
Total magnetisation
3.0086
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

AlH3 Al2Se3 AlH5Se VH2

Computed at

2024-02-08 19:35:30

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: agm007489727).

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 agm007489727
data_agm007489727
_cell_length_a     4.15060
_cell_length_b     4.50339
_cell_length_c     7.82886
_cell_angle_alpha  83.74035
_cell_angle_beta   72.13985
_cell_angle_gamma  64.55884
_cell_volume       125.73253
_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 0.51019 0.35461 0.77195 1.00000
  Al2 Al 0.48981 0.64539 0.22805 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.38418 0.31558 0.58577 1.00000
  H2 H 0.11962 0.32258 0.89352 1.00000
  H3 H 0.61582 0.68442 0.41423 1.00000
  H4 H 0.44273 0.69851 0.86754 1.00000
  H5 H 0.55727 0.30149 0.13246 1.00000
  H6 H 0.84389 0.00282 0.80710 1.00000
  H7 H 0.15611 0.99718 0.19290 1.00000
  H8 H 0.88038 0.67742 0.10648 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
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