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Al5V5H2

Alexandria ALEX

Alex-ID: agm003374086 · Space group: C2/m (#12)

Basic Information

Formula
Al5V5H2
Alex-ID
agm003374086
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.24
ų
Cell a
3.4316
Å
Cell b
4.8977
Å
Cell c
9.4315
Å
α angle
87.00
°
β angle
90.00
°
γ angle
110.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5V5H2
Al
5.00 · 41.7%
V
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.2448
eV/atom
Corrected total energy
-73.7384
eV
Raw total energy
-73.7384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
4.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_42_spg12

Decomposition

Al(VH)3 Al3V AlV

Computed at

2022-02-08 17:38:36.942041

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: agm003374086).

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 agm003374086
data_agm003374086
_cell_length_a     3.43158
_cell_length_b     4.89771
_cell_length_c     9.43150
_cell_angle_alpha  86.99504
_cell_angle_beta   90.00000
_cell_angle_gamma  110.50716
_cell_volume       148.23603
_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 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.69445 0.38890 0.10568 1.00000
  Al3 Al 0.79686 0.59372 0.39497 1.00000
  Al4 Al 0.20314 0.40628 0.60503 1.00000
  Al5 Al 0.30555 0.61110 0.89432 1.00000
  V1 V 0.09512 0.19024 0.31237 1.00000
  V2 V 0.59689 0.19378 0.81010 1.00000
  V3 V 0.40311 0.80622 0.18990 1.00000
  V4 V 0.90488 0.80976 0.68763 1.00000
  V5 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.04220 0.08439 0.81129 1.00000
  H2 H 0.95780 0.91561 0.18871 1.00000
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