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KLi6BiO6

Alexandria ALEX

Alex-ID: agm005233945 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KLi6BiO6
Alex-ID
agm005233945
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.53
ų
Cell a
6.5868
Å
Cell b
6.5868
Å
Cell c
6.6263
Å
α angle
74.09
°
β angle
74.09
°
γ angle
78.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi6BiO6
K
1.00 · 7.1%
Li
6.00 · 42.9%
Bi
1.00 · 7.1%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2766
eV/atom
Formation energy
-1.7101
eV/atom
Corrected total energy
-70.1571
eV
Raw total energy
-65.9433
eV

Electronic Structure

Indirect band gap
1.3410
eV
Direct band gap
1.6690
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D6_44_spg12

Decomposition

KLi6BiO6

Computed at

2023-05-06 16:11:11.776523

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: agm005233945).

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 agm005233945
data_agm005233945
_cell_length_a     6.58681
_cell_length_b     6.58681
_cell_length_c     6.62625
_cell_angle_alpha  74.08883
_cell_angle_beta   74.08883
_cell_angle_gamma  78.58408
_cell_volume       263.52775
_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 0.50000 1.00000
  Li1 Li 0.43989 0.08500 0.83102 1.00000
  Li2 Li 0.08500 0.43989 0.83102 1.00000
  Li3 Li 0.32271 0.67729 0.00000 1.00000
  Li4 Li 0.56011 0.91500 0.16898 1.00000
  Li5 Li 0.91500 0.56011 0.16898 1.00000
  Li6 Li 0.67729 0.32271 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.90239 0.29892 0.11365 1.00000
  O2 O 0.29892 0.90239 0.11365 1.00000
  O3 O 0.81377 0.81377 0.27503 1.00000
  O4 O 0.09761 0.70108 0.88635 1.00000
  O5 O 0.70108 0.09761 0.88635 1.00000
  O6 O 0.18623 0.18623 0.72497 1.00000
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