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AlBiH3

Alexandria ALEX

Alex-ID: agm007614045 · Space group: P1 (#1)

Basic Information

Formula
AlBiH3
Alex-ID
agm007614045
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
163.18
ų
Cell a
4.4640
Å
Cell b
4.4516
Å
Cell c
9.6862
Å
α angle
80.78
°
β angle
78.61
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBiH3
Al
2.00 · 20.0%
Bi
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.0367
eV/atom
Corrected total energy
-35.0588
eV
Raw total energy
-35.0588
eV

Electronic Structure

Indirect band gap
0.5737
eV
Direct band gap
0.5737
eV
DOS at Fermi level
-0.0316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_278_spg2

Decomposition

Bi AlH3

Computed at

2025-05-27 15:45:31

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: agm007614045).

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 agm007614045
data_agm007614045
_cell_length_a     4.46398
_cell_length_b     4.45156
_cell_length_c     9.68620
_cell_angle_alpha  80.78282
_cell_angle_beta   78.61418
_cell_angle_gamma  60.12264
_cell_volume       163.18097
_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 0.01566 0.80488 0.09968 1.00000
  Al2 Al 0.68100 0.47173 0.10059 1.00000
  Bi1 Bi 0.49195 0.34812 0.68688 1.00000
  Bi2 Bi 0.21766 0.04731 0.50955 1.00000
  H1 H 0.38407 0.80362 0.99652 1.00000
  H2 H 0.31262 0.47322 0.20358 1.00000
  H3 H 0.73654 0.15655 0.99698 1.00000
  H4 H 0.02861 0.51064 0.99646 1.00000
  H5 H 0.66820 0.76543 0.20403 1.00000
  H6 H 0.95976 0.11953 0.20368 1.00000
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