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Al2VBiH8

Alexandria ALEX

Alex-ID: agm007495157 · Space group: R-3 (#148)

Basic Information

Formula
Al2VBiH8
Alex-ID
agm007495157
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
133.44
ų
Cell a
9.8343
Å
Cell b
9.8343
Å
Cell c
9.8343
Å
α angle
23.56
°
β angle
23.56
°
γ angle
23.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2VBiH8
Al
2.00 · 16.7%
V
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3182
eV/atom
Formation energy
0.1625
eV/atom
Corrected total energy
-44.4585
eV
Raw total energy
-44.4585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1593
eV
DOS at Fermi level
4.0576
Total magnetisation
2.2004
μB

Additional Information

Prototype ID

ABC2D8_1265_spg5

Decomposition

AlH3 VH2 Bi

Computed at

2024-02-09 03:58:08

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: agm007495157).

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 agm007495157
data_agm007495157
_cell_length_a     9.83434
_cell_length_b     9.83434
_cell_length_c     9.83434
_cell_angle_alpha  23.55843
_cell_angle_beta   23.55843
_cell_angle_gamma  23.55843
_cell_volume       133.43602
_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 0.27779 0.27779 0.27779 1.00000
  Al2 Al 0.72221 0.72221 0.72221 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  H1 H 0.22009 0.22009 0.22009 1.00000
  H2 H 0.29323 0.87537 0.69904 1.00000
  H3 H 0.77991 0.77991 0.77991 1.00000
  H4 H 0.69904 0.29323 0.87537 1.00000
  H5 H 0.30096 0.70677 0.12463 1.00000
  H6 H 0.87537 0.69904 0.29323 1.00000
  H7 H 0.12463 0.30096 0.70677 1.00000
  H8 H 0.70677 0.12463 0.30096 1.00000
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