Navigation

HEAS Data Platform · Materials Science Database

KBa2(LiBi)2

Alexandria ALEX

Alex-ID: agm004553508 · Space group: R-3m (#166)

Basic Information

Formula
KBa2(LiBi)2
Alex-ID
agm004553508
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.45
ų
Cell a
5.0500
Å
Cell b
5.0500
Å
Cell c
13.3375
Å
α angle
79.09
°
β angle
79.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2(LiBi)2
K
1.00 · 14.3%
Ba
2.00 · 28.6%
Li
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.5711
eV/atom
Corrected total energy
-20.5351
eV
Raw total energy
-20.5351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2333
eV
DOS at Fermi level
1.8819
Total magnetisation
0.9395
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

BaLiBi K

Computed at

2022-06-22 06:15:00.966381

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: agm004553508).

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 agm004553508
data_agm004553508
_cell_length_a     5.05002
_cell_length_b     5.05002
_cell_length_c     13.33747
_cell_angle_alpha  79.08707
_cell_angle_beta   79.08707
_cell_angle_gamma  60.00000
_cell_volume       287.44661
_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
  Ba1 Ba 0.11442 0.11442 0.65674 1.00000
  Ba2 Ba 0.88558 0.88558 0.34326 1.00000
  Li1 Li 0.61236 0.61236 0.16292 1.00000
  Li2 Li 0.38764 0.38764 0.83708 1.00000
  Bi1 Bi 0.73092 0.73092 0.80723 1.00000
  Bi2 Bi 0.26908 0.26908 0.19277 1.00000
Get direct link