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Al(BiH4)2

Alexandria ALEX

Alex-ID: agm006515744 · Space group: C2/m (#12)

Basic Information

Formula
Al(BiH4)2
Alex-ID
agm006515744
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.35
ų
Cell a
5.0130
Å
Cell b
4.5434
Å
Cell c
6.4708
Å
α angle
103.98
°
β angle
112.64
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(BiH4)2
H
8.00 · 72.7%
Bi
2.00 · 18.2%
Al
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3354
eV/atom
Formation energy
0.2644
eV/atom
Corrected total energy
-34.5173
eV
Raw total energy
-34.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

BiH2 BiH9 AlH3

Computed at

2023-12-28 09:49:18

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: agm006515744).

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 agm006515744
data_agm006515744
_cell_length_a     5.01303
_cell_length_b     4.54335
_cell_length_c     6.47082
_cell_angle_alpha  103.98017
_cell_angle_beta   112.64101
_cell_angle_gamma  89.71618
_cell_volume       131.35291
_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
  H1 H 0.37358 0.71870 0.74379 1.00000
  H2 H 0.30615 0.79208 0.10810 1.00000
  H3 H 0.76509 0.89062 0.52727 1.00000
  H4 H 0.19524 0.20785 0.89354 1.00000
  H5 H 0.23491 0.10938 0.47273 1.00000
  H6 H 0.69385 0.20792 0.89190 1.00000
  H7 H 0.62642 0.28130 0.25621 1.00000
  H8 H 0.80476 0.79215 0.10646 1.00000
  Bi1 Bi 0.82728 0.31540 0.65627 1.00000
  Bi2 Bi 0.17272 0.68460 0.34373 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
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