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K3BF6

Alexandria ALEX

Alex-ID: agm005999007 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K3BF6
Alex-ID
agm005999007
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
387.38
ų
Cell a
6.5200
Å
Cell b
7.7132
Å
Cell c
7.7132
Å
α angle
92.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BF6
K
6.00 · 30.0%
B
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-3.1204
eV/atom
Corrected total energy
-99.4226
eV
Raw total energy
-99.4226
eV

Electronic Structure

Indirect band gap
4.8205
eV
Direct band gap
4.8205
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2550
μB

Additional Information

Prototype ID

AB3C6_1095_spg36

Decomposition

KBF4 KF

Computed at

2023-09-07 11:29:22

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: agm005999007).

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 agm005999007
data_agm005999007
_cell_length_a     6.51998
_cell_length_b     7.71320
_cell_length_c     7.71320
_cell_angle_alpha  92.94891
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       387.38246
_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 0.50144 0.90778 0.67360 1.00000
  K2 K 0.00144 0.67360 0.90778 1.00000
  K3 K 0.54600 0.42716 0.57284 1.00000
  K4 K 0.04600 0.57284 0.42716 1.00000
  K5 K 0.00144 0.09222 0.32640 1.00000
  K6 K 0.50144 0.32640 0.09222 1.00000
  B1 B 0.97685 0.15979 0.84021 1.00000
  B2 B 0.47685 0.84021 0.15979 1.00000
  F1 F 0.28043 0.64765 0.68839 1.00000
  F2 F 0.78043 0.68839 0.64765 1.00000
  F3 F 0.08177 0.30785 0.91043 1.00000
  F4 F 0.58177 0.91043 0.30785 1.00000
  F5 F 0.96268 0.03309 0.96691 1.00000
  F6 F 0.77255 0.20834 0.79166 1.00000
  F7 F 0.27255 0.79166 0.20834 1.00000
  F8 F 0.46268 0.96691 0.03309 1.00000
  F9 F 0.08177 0.08957 0.69215 1.00000
  F10 F 0.58177 0.69215 0.08957 1.00000
  F11 F 0.28043 0.31161 0.35235 1.00000
  F12 F 0.78043 0.35235 0.31161 1.00000
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