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KBiF5

Alexandria ALEX

Alex-ID: agm005754542 · Space group: Immm (#71)

Basic Information

Formula
KBiF5
Alex-ID
agm005754542
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
318.74
ų
Cell a
6.4533
Å
Cell b
6.4533
Å
Cell c
9.0130
Å
α angle
96.74
°
β angle
112.22
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiF5
K
2.00 · 14.3%
Bi
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-2.6599
eV/atom
Corrected total energy
-61.4104
eV
Raw total energy
-61.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.1790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_401_spg71

Decomposition

KBiF6 KBiF4

Computed at

2023-07-14 03:39:39.354182

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: agm005754542).

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 agm005754542
data_agm005754542
_cell_length_a     6.45331
_cell_length_b     6.45331
_cell_length_c     9.01305
_cell_angle_alpha  96.74486
_cell_angle_beta   112.22296
_cell_angle_gamma  107.92272
_cell_volume       318.74324
_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 0.75078 0.50078 0.25000 1.00000
  K2 K 0.24922 0.49922 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  F1 F 0.88776 0.22481 0.11162 1.00000
  F2 F 0.21863 0.71727 0.50070 1.00000
  F3 F 0.38681 0.22386 0.61162 1.00000
  F4 F 0.24857 0.99857 0.25000 1.00000
  F5 F 0.71657 0.71793 0.99930 1.00000
  F6 F 0.28343 0.28207 0.00070 1.00000
  F7 F 0.75143 0.00143 0.75000 1.00000
  F8 F 0.61319 0.77614 0.38838 1.00000
  F9 F 0.78137 0.28273 0.49930 1.00000
  F10 F 0.11224 0.77519 0.88838 1.00000
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