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LaBiH6

Alexandria ALEX

Alex-ID: agm079760337 · Space group: P1 (#1)

Basic Information

Formula
LaBiH6
Alex-ID
agm079760337
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.02
ų
Cell a
4.2476
Å
Cell b
4.6574
Å
Cell c
6.1632
Å
α angle
66.63
°
β angle
69.47
°
γ angle
88.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBiH6
La
1.00 · 12.5%
Bi
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.2069
eV/atom
Corrected total energy
-29.9023
eV
Raw total energy
-29.9023
eV

Electronic Structure

Indirect band gap
0.3538
eV
Direct band gap
0.9813
eV
DOS at Fermi level
0.0125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_298_spg2

Decomposition

BiH2 BiH9 LaH3

Computed at

2025-06-26 20:33:09

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: agm079760337).

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 agm079760337
data_agm079760337
_cell_length_a     4.24757
_cell_length_b     4.65738
_cell_length_c     6.16324
_cell_angle_alpha  66.63323
_cell_angle_beta   69.47312
_cell_angle_gamma  88.09975
_cell_volume       104.02010
_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
  La1 La 0.17893 0.30096 0.27136 1.00000
  Bi1 Bi 0.56713 0.64287 0.59736 1.00000
  H1 H 0.01313 0.99268 0.74524 1.00000
  H2 H 0.22381 0.70001 0.44806 1.00000
  H3 H 0.88543 0.11636 0.74643 1.00000
  H4 H 0.77106 0.40022 0.09385 1.00000
  H5 H 0.08977 0.89516 0.10349 1.00000
  H6 H 0.27073 0.95174 0.99420 1.00000
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