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Li3Bi2H7

Alexandria ALEX

Alex-ID: agm101659744 · Space group: P1 (#1)

Basic Information

Formula
Li3Bi2H7
Alex-ID
agm101659744
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.67
ų
Cell a
4.9323
Å
Cell b
4.9457
Å
Cell c
8.2623
Å
α angle
65.67
°
β angle
72.72
°
γ angle
63.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Bi2H7
Li
3.00 · 25.0%
Bi
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-37.1528
eV
Raw total energy
-37.1527
eV

Electronic Structure

Indirect band gap
0.5523
eV
Direct band gap
0.6890
eV
DOS at Fermi level
-0.0538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1354_spg1

Decomposition

BiH2 LiH

Computed at

2025-05-27 05:56:33

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: agm101659744).

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 agm101659744
data_agm101659744
_cell_length_a     4.93228
_cell_length_b     4.94566
_cell_length_c     8.26225
_cell_angle_alpha  65.67210
_cell_angle_beta   72.71800
_cell_angle_gamma  63.42975
_cell_volume       162.67105
_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
  Li1 Li 0.13247 0.99288 0.01432 1.00000
  Li2 Li 0.90886 0.88784 0.41809 1.00000
  Li3 Li 0.20755 0.06236 0.62863 1.00000
  Bi1 Bi 0.81597 0.70665 0.87140 1.00000
  Bi2 Bi 0.42303 0.26088 0.15967 1.00000
  H1 H 0.29523 0.46212 0.49903 1.00000
  H2 H 0.17039 0.07384 0.40744 1.00000
  H3 H 0.20228 0.64258 0.23897 1.00000
  H4 H 0.78736 0.47811 0.46910 1.00000
  H5 H 0.62164 0.91747 0.64886 1.00000
  H6 H 0.22276 0.48593 0.59203 1.00000
  H7 H 0.71247 0.52933 0.55246 1.00000
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