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HEAS Data Platform · Materials Science Database

KBi2F7

Alexandria ALEX

Alex-ID: agm003205379 · Space group: Cm (#8)

Basic Information

Formula
KBi2F7
Alex-ID
agm003205379
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
174.34
ų
Cell a
4.1633
Å
Cell b
4.1663
Å
Cell c
11.7314
Å
α angle
98.25
°
β angle
98.14
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBi2F7
K
1.00 · 10.0%
Bi
2.00 · 20.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-2.8574
eV/atom
Corrected total energy
-47.3815
eV
Raw total energy
-47.3815
eV

Electronic Structure

Indirect band gap
4.6507
eV
Direct band gap
4.6507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_165_spg8

Decomposition

KBi3F10 KBiF4

Computed at

2021-12-03 20:31:44.238501

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: agm003205379).

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 agm003205379
data_agm003205379
_cell_length_a     4.16332
_cell_length_b     4.16629
_cell_length_c     11.73142
_cell_angle_alpha  98.24711
_cell_angle_beta   98.13780
_cell_angle_gamma  60.30013
_cell_volume       174.34003
_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 0.69717 0.63990 0.63923 1.00000
  Bi1 Bi 0.12015 0.06221 0.94219 1.00000
  Bi2 Bi 0.27641 0.22095 0.33898 1.00000
  F1 F 0.43195 0.37175 0.89985 1.00000
  F2 F 0.06498 0.00659 0.75010 1.00000
  F3 F 0.93697 0.88116 0.30731 1.00000
  F4 F 0.33028 0.27390 0.53136 1.00000
  F5 F 0.62459 0.56931 0.38422 1.00000
  F6 F 0.78484 0.72556 0.97074 1.00000
  F7 F 0.20932 0.15333 0.14067 1.00000
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