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K(Li3Bi2)2

Alexandria ALEX

Alex-ID: agm003662282 · Space group: P-6m2 (#187)

Basic Information

Formula
K(Li3Bi2)2
Alex-ID
agm003662282
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
279.73
ų
Cell a
4.6699
Å
Cell b
8.3167
Å
Cell c
8.3167
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Li3Bi2)2
K
1.00 · 9.1%
Li
6.00 · 54.5%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.3596
eV/atom
Corrected total energy
-32.0642
eV
Raw total energy
-32.0642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2956
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

KBi2 Li3Bi

Computed at

2022-04-08 11:37:54.299642

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: agm003662282).

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 agm003662282
data_agm003662282
_cell_length_a     4.66990
_cell_length_b     8.31671
_cell_length_c     8.31671
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.73137
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.53242 0.06483 1.00000
  Li2 Li 0.50000 0.56550 0.78275 1.00000
  Li3 Li 0.00000 0.53242 0.46758 1.00000
  Li4 Li 0.00000 0.93517 0.46758 1.00000
  Li5 Li 0.50000 0.21725 0.78275 1.00000
  Li6 Li 0.50000 0.21725 0.43450 1.00000
  Bi1 Bi 0.50000 0.79993 0.59987 1.00000
  Bi2 Bi 0.50000 0.40013 0.20007 1.00000
  Bi3 Bi 0.50000 0.79993 0.20007 1.00000
  Bi4 Bi 0.00000 0.33333 0.66667 1.00000
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