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K2BaBiO4

Alexandria ALEX

Alex-ID: agm004765403 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
K2BaBiO4
Alex-ID
agm004765403
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
308.72
ų
Cell a
7.6064
Å
Cell b
7.6064
Å
Cell c
7.7356
Å
α angle
120.56
°
β angle
120.56
°
γ angle
90.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaBiO4
K
4.00 · 25.0%
Ba
2.00 · 12.5%
Bi
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-1.8992
eV/atom
Corrected total energy
-86.0683
eV
Raw total energy
-80.4500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.0807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

K2BiO3 KBa3BiO6 K3BiO3

Computed at

2022-07-18 19:31:48.305174

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: agm004765403).

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 agm004765403
data_agm004765403
_cell_length_a     7.60639
_cell_length_b     7.60639
_cell_length_c     7.73562
_cell_angle_alpha  120.56326
_cell_angle_beta   120.56334
_cell_angle_gamma  90.76487
_cell_volume       308.71760
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00001 1.00000
  Ba2 Ba 1.00000 0.50000 0.49999 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.99999 0.00000 1.00000 1.00000
  O1 O 0.20042 0.78305 0.99173 1.00000
  O2 O 0.71694 0.29959 0.50827 1.00000
  O3 O 0.28305 0.70040 0.49173 1.00000
  O4 O 0.79960 0.21695 0.00827 1.00000
  O5 O 0.75155 0.74845 0.95076 1.00000
  O6 O 0.75155 0.74845 0.54924 1.00000
  O7 O 0.24845 0.25155 0.45076 1.00000
  O8 O 0.24845 0.25155 0.04924 1.00000
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