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KBiF4

Alexandria ALEX

Alex-ID: agm077914577 · Space group: P2_1 (#4)

Basic Information

Formula
KBiF4
Alex-ID
agm077914577
Elements
3
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
221.11
ų
Cell a
5.9217
Å
Cell b
5.8517
Å
Cell c
6.3814
Å
α angle
90.00
°
β angle
90.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiF4
K
2.00 · 16.7%
Bi
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9298
eV/atom
Corrected total energy
-56.4882
eV
Raw total energy
-56.4882
eV

Electronic Structure

Indirect band gap
4.4878
eV
Direct band gap
4.5386
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_801_spg2

Decomposition

KBiF4

Computed at

2025-01-09 08:51:50

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: agm077914577).

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 agm077914577
data_agm077914577
_cell_length_a     5.92166
_cell_length_b     5.85172
_cell_length_c     6.38136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.78026
_cell_angle_gamma  90.00000
_cell_volume       221.10559
_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 0.74087 0.73636 0.02326 1.00000
  K2 K 0.25913 0.23636 0.97674 1.00000
  Bi1 Bi 0.28086 0.74577 0.55134 1.00000
  Bi2 Bi 0.71914 0.24577 0.44866 1.00000
  F1 F 0.46689 0.98509 0.29604 1.00000
  F2 F 0.53311 0.48509 0.70396 1.00000
  F3 F 0.52271 0.97513 0.72134 1.00000
  F4 F 0.47729 0.47513 0.27866 1.00000
  F5 F 0.85810 0.18068 0.13900 1.00000
  F6 F 0.14190 0.68068 0.86100 1.00000
  F7 F 0.06075 0.06560 0.58318 1.00000
  F8 F 0.93925 0.56560 0.41682 1.00000
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