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LaBi2H7

Alexandria ALEX

Alex-ID: agm006209119 · Space group: Cm (#8)

Basic Information

Formula
LaBi2H7
Alex-ID
agm006209119
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.75
ų
Cell a
6.8276
Å
Cell b
6.8185
Å
Cell c
7.9267
Å
α angle
142.87
°
β angle
37.07
°
γ angle
127.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBi2H7
H
7.00 · 70.0%
Bi
2.00 · 20.0%
La
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3341
eV/atom
Formation energy
0.0333
eV/atom
Corrected total energy
-35.0347
eV
Raw total energy
-35.0347
eV

Electronic Structure

Indirect band gap
0.3645
eV
Direct band gap
0.9640
eV
DOS at Fermi level
0.0863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_313_spg2

Decomposition

BiH2 LaH3

Computed at

2024-02-01 09:52:10

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: agm006209119).

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 agm006209119
data_agm006209119
_cell_length_a     6.82765
_cell_length_b     6.81852
_cell_length_c     7.92673
_cell_angle_alpha  142.87148
_cell_angle_beta   37.06781
_cell_angle_gamma  127.17727
_cell_volume       133.74504
_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 0.00710 0.86534 0.40548 1.00000
  H2 H 0.90529 0.84003 0.73079 1.00000
  H3 H 0.48955 0.42675 0.73111 1.00000
  H4 H 0.07562 0.25050 0.10108 1.00000
  H5 H 0.53368 0.79773 0.46675 1.00000
  H6 H 0.46190 0.31622 0.40137 1.00000
  H7 H 0.92205 0.40919 0.67129 1.00000
  Bi1 Bi 0.30415 0.02653 0.96830 1.00000
  Bi2 Bi 0.58320 0.74571 0.04926 1.00000
  La1 La 0.94985 0.37937 0.94273 1.00000
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