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Al2InBiH6

Alexandria ALEX

Alex-ID: agm008030752 · Space group: C2/c (#15)

Basic Information

Formula
Al2InBiH6
Alex-ID
agm008030752
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.63
ų
Cell a
7.7149
Å
Cell b
7.7149
Å
Cell c
4.8134
Å
α angle
92.76
°
β angle
87.24
°
γ angle
103.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2InBiH6
Al
4.00 · 20.0%
In
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.0695
eV/atom
Corrected total energy
-65.7705
eV
Raw total energy
-65.7705
eV

Electronic Structure

Indirect band gap
0.2388
eV
Direct band gap
0.6180
eV
DOS at Fermi level
1.2230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1294_spg15

Decomposition

AlH3 Bi In

Computed at

2025-05-27 00:33:56

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: agm008030752).

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 agm008030752
data_agm008030752
_cell_length_a     7.71493
_cell_length_b     7.71493
_cell_length_c     4.81341
_cell_angle_alpha  92.75924
_cell_angle_beta   87.24076
_cell_angle_gamma  103.86390
_cell_volume       277.62817
_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 0.88109 0.35658 0.37337 1.00000
  Al2 Al 0.35658 0.88109 0.12663 1.00000
  Al3 Al 0.11891 0.64342 0.62663 1.00000
  Al4 Al 0.64342 0.11891 0.87337 1.00000
  In1 In 0.69330 0.69330 0.25000 1.00000
  In2 In 0.30670 0.30670 0.75000 1.00000
  Bi1 Bi 0.13847 0.13847 0.25000 1.00000
  Bi2 Bi 0.86153 0.86153 0.75000 1.00000
  H1 H 0.55154 0.03654 0.21784 1.00000
  H2 H 0.03654 0.55154 0.28216 1.00000
  H3 H 0.44846 0.96346 0.78216 1.00000
  H4 H 0.96346 0.44846 0.71784 1.00000
  H5 H 0.81487 0.25495 0.04728 1.00000
  H6 H 0.25495 0.81487 0.45272 1.00000
  H7 H 0.18513 0.74505 0.95272 1.00000
  H8 H 0.74505 0.18513 0.54728 1.00000
  H9 H 0.54694 0.30030 0.84877 1.00000
  H10 H 0.30030 0.54694 0.65123 1.00000
  H11 H 0.45306 0.69970 0.15123 1.00000
  H12 H 0.69970 0.45306 0.34877 1.00000
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