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K4Bi2O5

Alexandria ALEX

Alex-ID: agm005656914 · Space group: Cm (#8)

Basic Information

Formula
K4Bi2O5
Alex-ID
agm005656914
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
261.89
ų
Cell a
5.9472
Å
Cell b
5.9472
Å
Cell c
8.0432
Å
α angle
82.54
°
β angle
82.54
°
γ angle
68.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Bi2O5
K
4.00 · 36.4%
Bi
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-1.6489
eV/atom
Corrected total energy
-55.0991
eV
Raw total energy
-51.5877
eV

Electronic Structure

Indirect band gap
2.9177
eV
Direct band gap
3.0438
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_670_spg8

Decomposition

K3BiO3 KBiO2

Computed at

2023-06-22 07:56:13.830418

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: agm005656914).

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 agm005656914
data_agm005656914
_cell_length_a     5.94719
_cell_length_b     5.94719
_cell_length_c     8.04324
_cell_angle_alpha  82.53860
_cell_angle_beta   82.53860
_cell_angle_gamma  68.77794
_cell_volume       261.88568
_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 0.99368 0.99368 0.01109 1.00000
  K2 K 0.00311 0.00311 0.51690 1.00000
  K3 K 0.33363 0.33363 0.14588 1.00000
  K4 K 0.66330 0.66330 0.87769 1.00000
  Bi1 Bi 0.33867 0.33867 0.69941 1.00000
  Bi2 Bi 0.63893 0.63893 0.33818 1.00000
  O1 O 0.21177 0.68326 0.77771 1.00000
  O2 O 0.86004 0.39648 0.17369 1.00000
  O3 O 0.39648 0.86004 0.17369 1.00000
  O4 O 0.68326 0.21177 0.77771 1.00000
  O5 O 0.42017 0.42017 0.43680 1.00000
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