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KBF4

Alexandria ALEX

Alex-ID: agm019498952 · Space group: Cmcm (#63)

Basic Information

Formula
KBF4
Alex-ID
agm019498952
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.69
ų
Cell a
5.0387
Å
Cell b
5.0387
Å
Cell c
8.7716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
66.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBF4
K
2.00 · 16.7%
B
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-3.3111
eV/atom
Corrected total energy
-66.6573
eV
Raw total energy
-66.6573
eV

Electronic Structure

Indirect band gap
7.4426
eV
Direct band gap
7.4426
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3115
μB

Additional Information

Prototype ID

ABC4_248_spg40

Decomposition

KBF4

Computed at

2024-11-10 23:38:10.550234

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: agm019498952).

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 agm019498952
data_agm019498952
_cell_length_a     5.03866
_cell_length_b     5.03866
_cell_length_c     8.77162
_cell_angle_alpha  89.99921
_cell_angle_beta   89.99921
_cell_angle_gamma  66.80172
_cell_volume       204.68925
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  B1 B 0.60808 0.60808 0.25004 1.00000
  B2 B 0.39192 0.39192 0.74996 1.00000
  F1 F 0.28019 0.69902 0.74995 1.00000
  F2 F 0.70243 0.70243 0.38350 1.00000
  F3 F 0.70239 0.70239 0.11653 1.00000
  F4 F 0.29761 0.29761 0.88347 1.00000
  F5 F 0.29757 0.29757 0.61650 1.00000
  F6 F 0.69902 0.28019 0.74995 1.00000
  F7 F 0.30098 0.71981 0.25005 1.00000
  F8 F 0.71981 0.30098 0.25005 1.00000
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