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Li3ZnBi3

Alexandria ALEX

Alex-ID: agm003545232 · Space group: C2/m (#12)

Basic Information

Formula
Li3ZnBi3
Alex-ID
agm003545232
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.90
ų
Cell a
7.6703
Å
Cell b
7.6703
Å
Cell c
7.0802
Å
α angle
98.80
°
β angle
98.80
°
γ angle
115.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ZnBi3
Li
6.00 · 42.9%
Zn
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.1858
eV/atom
Corrected total energy
-39.9265
eV
Raw total energy
-39.9265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
2.9221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_295_spg12

Decomposition

Zn LiBi

Computed at

2022-03-25 11:22:11.556548

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: agm003545232).

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 agm003545232
data_agm003545232
_cell_length_a     7.67029
_cell_length_b     7.67029
_cell_length_c     7.08024
_cell_angle_alpha  98.79816
_cell_angle_beta   98.79816
_cell_angle_gamma  115.58558
_cell_volume       359.90421
_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 0.57676 0.57676 0.35739 1.00000
  Li2 Li 0.11217 0.88783 0.50000 1.00000
  Li3 Li 0.88783 0.11217 0.50000 1.00000
  Li4 Li 0.16973 0.83027 0.00000 1.00000
  Li5 Li 0.83027 0.16973 0.00000 1.00000
  Li6 Li 0.42324 0.42324 0.64261 1.00000
  Zn1 Zn 0.84387 0.84387 0.74505 1.00000
  Zn2 Zn 0.15613 0.15613 0.25495 1.00000
  Bi1 Bi 0.79336 0.79336 0.12430 1.00000
  Bi2 Bi 0.87140 0.48472 0.66434 1.00000
  Bi3 Bi 0.48472 0.87140 0.66434 1.00000
  Bi4 Bi 0.12860 0.51528 0.33566 1.00000
  Bi5 Bi 0.51528 0.12860 0.33566 1.00000
  Bi6 Bi 0.20664 0.20664 0.87570 1.00000
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