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K2(Li3Bi2)3

Alexandria ALEX

Alex-ID: agm005657579 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
K2(Li3Bi2)3
Alex-ID
agm005657579
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
551.03
ų
Cell a
7.7102
Å
Cell b
7.7102
Å
Cell c
10.7031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(Li3Bi2)3
K
2.00 · 11.8%
Li
9.00 · 52.9%
Bi
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.3095
eV/atom
Corrected total energy
-47.9761
eV
Raw total energy
-47.9761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_10_spg191

Decomposition

KLi2Bi KBi2 Li3Bi

Computed at

2023-06-18 19:55:22.167691

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: agm005657579).

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 agm005657579
data_agm005657579
_cell_length_a     7.71022
_cell_length_b     7.71022
_cell_length_c     10.70315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99998
_cell_volume       551.03057
_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 0.72956 1.00000
  K2 K 0.00000 0.00000 0.27044 1.00000
  Li1 Li 0.50000 0.00000 0.83669 1.00000
  Li2 Li 0.00000 0.50000 0.83669 1.00000
  Li3 Li 0.50000 0.50000 0.83669 1.00000
  Li4 Li 0.50000 0.00000 0.16331 1.00000
  Li5 Li 0.00000 0.50000 0.16331 1.00000
  Li6 Li 0.50000 0.50000 0.16331 1.00000
  Li7 Li 0.50000 0.00000 0.50000 1.00000
  Li8 Li 0.00000 0.50000 0.50000 1.00000
  Li9 Li 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.33333 0.66667 0.00000 1.00000
  Bi2 Bi 0.66667 0.33333 0.00000 1.00000
  Bi3 Bi 0.33333 0.66667 0.67061 1.00000
  Bi4 Bi 0.66667 0.33333 0.67061 1.00000
  Bi5 Bi 0.66667 0.33333 0.32939 1.00000
  Bi6 Bi 0.33333 0.66667 0.32939 1.00000
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