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LiZnBiH6

Alexandria ALEX

Alex-ID: agm007119986 · Space group: P1 (#1)

Basic Information

Formula
LiZnBiH6
Alex-ID
agm007119986
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.05
ų
Cell a
4.8017
Å
Cell b
5.6359
Å
Cell c
4.9330
Å
α angle
100.99
°
β angle
109.07
°
γ angle
97.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnBiH6
Li
1.00 · 11.1%
Zn
1.00 · 11.1%
Bi
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
0.0503
eV/atom
Corrected total energy
-26.0589
eV
Raw total energy
-26.0589
eV

Electronic Structure

Indirect band gap
2.3929
eV
Direct band gap
3.0657
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_165_spg1

Decomposition

BiH9 ZnH2 LiH BiH2

Computed at

2024-08-14 04:45:59.414122

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: agm007119986).

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 agm007119986
data_agm007119986
_cell_length_a     4.80168
_cell_length_b     5.63588
_cell_length_c     4.93302
_cell_angle_alpha  100.98778
_cell_angle_beta   109.07342
_cell_angle_gamma  97.70854
_cell_volume       121.04662
_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 0.73661 0.39955 0.25597 1.00000
  Zn1 Zn 0.36652 0.37870 0.63094 1.00000
  Bi1 Bi 0.08860 0.89534 0.98926 1.00000
  H1 H 0.48353 0.22951 0.88159 1.00000
  H2 H 0.97434 0.70120 0.21960 1.00000
  H3 H 0.24028 0.61971 0.82747 1.00000
  H4 H 0.46718 0.99784 0.28914 1.00000
  H5 H 0.04138 0.23033 0.36832 1.00000
  H6 H 0.60170 0.54773 0.53789 1.00000
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