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KBiHF6

Alexandria ALEX

Alex-ID: agm005097017 · Space group: P1 (#1)

Basic Information

Formula
KBiHF6
Alex-ID
agm005097017
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.07
ų
Cell a
5.8960
Å
Cell b
5.9606
Å
Cell c
6.0474
Å
α angle
92.79
°
β angle
91.14
°
γ angle
44.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiHF6
K
1.00 · 11.1%
Bi
1.00 · 11.1%
H
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-2.4791
eV/atom
Corrected total energy
-39.0578
eV
Raw total energy
-39.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_475_spg1

Decomposition

KBi3F10 K2H5F7 KBiF6 BiF3

Computed at

2022-12-15 15:44:08.639832

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: agm005097017).

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 agm005097017
data_agm005097017
_cell_length_a     5.89600
_cell_length_b     5.96058
_cell_length_c     6.04738
_cell_angle_alpha  92.79131
_cell_angle_beta   91.14243
_cell_angle_gamma  44.62002
_cell_volume       149.06897
_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 0.05063 0.97888 0.06237 1.00000
  Bi1 Bi 0.38632 0.27464 0.56071 1.00000
  H1 H 0.81371 0.66154 0.27349 1.00000
  F1 F 0.02167 0.38915 0.30826 1.00000
  F2 F 0.23045 0.10168 0.73065 1.00000
  F3 F 0.48754 0.40162 0.85242 1.00000
  F4 F 0.90448 0.79724 0.62903 1.00000
  F5 F 0.47869 0.47632 0.34553 1.00000
  F6 F 0.62628 0.91897 0.23747 1.00000
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