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Al2V6H

Alexandria ALEX

Alex-ID: agm005778887 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2V6H
Alex-ID
agm005778887
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.04
ų
Cell a
5.1897
Å
Cell b
5.1900
Å
Cell c
8.3922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V6H
Al
4.00 · 22.2%
V
12.00 · 66.7%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.1801
eV/atom
Corrected total energy
-134.1259
eV
Raw total energy
-134.1258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Al(VH)3 AlV3

Computed at

2023-07-07 09:44:09.189288

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: agm005778887).

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 agm005778887
data_agm005778887
_cell_length_a     5.18972
_cell_length_b     5.18999
_cell_length_c     8.39223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00090
_cell_angle_gamma  90.00000
_cell_volume       226.04135
_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 0.99988 0.50009 0.75002 1.00000
  Al2 Al 0.50012 0.00009 0.74998 1.00000
  Al3 Al 0.49988 0.99991 0.25002 1.00000
  Al4 Al 0.00012 0.49991 0.24998 1.00000
  V1 V 0.99988 0.99993 0.24899 1.00000
  V2 V 0.74794 0.74787 0.49997 1.00000
  V3 V 0.76194 0.76192 0.00002 1.00000
  V4 V 0.73806 0.26192 0.49998 1.00000
  V5 V 0.75206 0.24787 0.00003 1.00000
  V6 V 0.50012 0.49993 0.25101 1.00000
  V7 V 0.00012 0.00007 0.75101 1.00000
  V8 V 0.25206 0.25213 0.50003 1.00000
  V9 V 0.23806 0.23808 0.99998 1.00000
  V10 V 0.26194 0.73808 0.50002 1.00000
  V11 V 0.24794 0.75213 0.99997 1.00000
  V12 V 0.49988 0.50007 0.74899 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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