Navigation

HEAS Data Platform · Materials Science Database

AlVH6

Alexandria ALEX

Alex-ID: agm007363028 · Space group: P-1 (#2)

Basic Information

Formula
AlVH6
Alex-ID
agm007363028
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.94
ų
Cell a
4.6470
Å
Cell b
4.4706
Å
Cell c
5.7341
Å
α angle
108.51
°
β angle
87.59
°
γ angle
112.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlVH6
Al
2.00 · 12.5%
V
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2102
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-64.0841
eV
Raw total energy
-64.0841
eV

Electronic Structure

Indirect band gap
0.0178
eV
Direct band gap
0.1619
eV
DOS at Fermi level
2.4424
Total magnetisation
1.9328
μB

Additional Information

Prototype ID

ABC6_1259_spg2

Decomposition

AlH9 VH2 AlH3

Computed at

2024-02-09 09:18:41

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: agm007363028).

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 agm007363028
data_agm007363028
_cell_length_a     4.64696
_cell_length_b     4.47062
_cell_length_c     5.73408
_cell_angle_alpha  108.50843
_cell_angle_beta   87.59123
_cell_angle_gamma  112.48739
_cell_volume       103.94419
_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 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.54074 0.32865 0.72699 1.00000
  V2 V 0.45926 0.67135 0.27301 1.00000
  H1 H 0.69455 0.13382 0.43027 1.00000
  H2 H 0.27704 0.89707 0.17436 1.00000
  H3 H 0.94663 0.60382 0.79961 1.00000
  H4 H 0.16892 0.25844 0.79893 1.00000
  H5 H 0.30545 0.86618 0.56973 1.00000
  H6 H 0.72296 0.10293 0.82564 1.00000
  H7 H 0.05337 0.39618 0.20039 1.00000
  H8 H 0.83108 0.74156 0.20107 1.00000
  H9 H 0.31225 0.37286 0.48042 1.00000
  H10 H 0.68775 0.62714 0.51958 1.00000
  H11 H 0.50247 0.30779 0.04560 1.00000
  H12 H 0.49753 0.69221 0.95440 1.00000
Get direct link