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K4Bi2O5F

Alexandria ALEX

Alex-ID: agm004680296 · Space group: Amm2 (#38)

Basic Information

Formula
K4Bi2O5F
Alex-ID
agm004680296
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
257.27
ų
Cell a
6.1949
Å
Cell b
6.4287
Å
Cell c
7.3720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Bi2O5F
K
4.00 · 33.3%
Bi
2.00 · 16.7%
O
5.00 · 41.7%
F
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-1.8070
eV/atom
Corrected total energy
-60.0657
eV
Raw total energy
-56.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
4.4439
Total magnetisation
0.0764
μB

Additional Information

Prototype ID

AB2C4D5_38_spg38

Decomposition

K2BiO3 KBiO2 KF

Computed at

2022-06-22 22:12:28.304563

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: agm004680296).

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 agm004680296
data_agm004680296
_cell_length_a     6.19486
_cell_length_b     6.42873
_cell_length_c     7.37200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.80373
_cell_volume       257.26623
_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 0.66119 0.00000 0.26989 1.00000
  K2 K 0.66119 0.00000 0.73011 1.00000
  K3 K 0.37645 0.37357 0.00000 1.00000
  K4 K 0.00288 0.62643 0.00000 1.00000
  Bi1 Bi 0.99377 0.62780 0.50000 1.00000
  Bi2 Bi 0.36597 0.37220 0.50000 1.00000
  O1 O 0.11440 0.41823 0.29993 1.00000
  O2 O 0.30005 0.00000 0.50000 1.00000
  O3 O 0.11440 0.41823 0.70007 1.00000
  O4 O 0.69617 0.58177 0.70007 1.00000
  O5 O 0.69617 0.58177 0.29993 1.00000
  F1 F 0.42300 0.00000 0.00000 1.00000
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