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La5Bi5H2

Alexandria ALEX

Alex-ID: agm003374097 · Space group: C2/m (#12)

Basic Information

Formula
La5Bi5H2
Alex-ID
agm003374097
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.48
ų
Cell a
4.2664
Å
Cell b
9.1402
Å
Cell c
12.3050
Å
α angle
128.68
°
β angle
90.00
°
γ angle
103.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Bi5H2
La
5.00 · 41.7%
Bi
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-0.7830
eV/atom
Corrected total energy
-59.9173
eV
Raw total energy
-59.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.2468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

LaBi2 LaBi LaH3

Computed at

2022-02-08 18:24:10.636997

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: agm003374097).

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 agm003374097
data_agm003374097
_cell_length_a     4.26641
_cell_length_b     9.14018
_cell_length_c     12.30501
_cell_angle_alpha  128.67553
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49661
_cell_volume       357.48129
_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 0.03335 0.06669 0.33896 1.00000
  La2 La 0.71647 0.43293 0.79564 1.00000
  La3 La 0.28353 0.56707 0.20436 1.00000
  La4 La 0.96665 0.93331 0.66104 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.61268 0.22535 0.94356 1.00000
  Bi3 Bi 0.69908 0.39815 0.35407 1.00000
  Bi4 Bi 0.30092 0.60185 0.64593 1.00000
  Bi5 Bi 0.38732 0.77465 0.05644 1.00000
  H1 H 0.13769 0.27538 0.75914 1.00000
  H2 H 0.86231 0.72462 0.24086 1.00000
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