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LiBi2H7

Alexandria ALEX

Alex-ID: agm006201396 · Space group: P1 (#1)

Basic Information

Formula
LiBi2H7
Alex-ID
agm006201396
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.58
ų
Cell a
6.5889
Å
Cell b
7.3459
Å
Cell c
7.1478
Å
α angle
52.38
°
β angle
80.98
°
γ angle
39.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBi2H7
H
7.00 · 70.0%
Bi
2.00 · 20.0%
Li
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2412
eV/atom
Formation energy
0.1100
eV/atom
Corrected total energy
-31.2541
eV
Raw total energy
-31.2541
eV

Electronic Structure

Indirect band gap
1.9561
eV
Direct band gap
2.2921
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1273_spg8

Decomposition

BiH2 BiH9 LiH

Computed at

2024-02-07 07:22:31

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: agm006201396).

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 agm006201396
data_agm006201396
_cell_length_a     6.58893
_cell_length_b     7.34586
_cell_length_c     7.14775
_cell_angle_alpha  52.37958
_cell_angle_beta   80.97636
_cell_angle_gamma  39.39634
_cell_volume       135.57551
_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 0.07424 0.08724 0.13622 1.00000
  H2 H 0.29306 0.83033 0.27147 1.00000
  H3 H 0.59478 0.33443 0.28187 1.00000
  H4 H 0.49953 0.60150 0.72570 1.00000
  H5 H 0.87583 0.78250 0.30890 1.00000
  H6 H 0.27243 0.00071 0.82443 1.00000
  H7 H 0.82829 0.94381 0.81061 1.00000
  Bi1 Bi 0.93944 0.75571 0.64822 1.00000
  Bi2 Bi 0.16612 0.20135 0.47251 1.00000
  Li1 Li 0.95628 0.96242 0.02007 1.00000
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