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HEAS Data Platform · Materials Science Database

K5Bi2F12

Alexandria ALEX

Alex-ID: agm003368985 · Space group: C2/m (#12)

Basic Information

Formula
K5Bi2F12
Alex-ID
agm003368985
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.25
ų
Cell a
8.1525
Å
Cell b
8.1992
Å
Cell c
7.6770
Å
α angle
121.01
°
β angle
90.00
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Bi2F12
K
5.00 · 26.3%
Bi
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-2.8296
eV/atom
Corrected total energy
-84.0812
eV
Raw total energy
-84.0812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_123_spg12

Decomposition

K3BiF7 K2BiF5

Computed at

2022-02-06 20:46:10.640925

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: agm003368985).

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 agm003368985
data_agm003368985
_cell_length_a     8.15248
_cell_length_b     8.19925
_cell_length_c     7.67696
_cell_angle_alpha  121.01256
_cell_angle_beta   90.00000
_cell_angle_gamma  119.81149
_cell_volume       358.25270
_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 0.26214 0.52428 0.52245 1.00000
  K2 K 0.30612 0.61225 0.12111 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.69388 0.38775 0.87889 1.00000
  K5 K 0.73786 0.47572 0.47755 1.00000
  Bi1 Bi 0.75173 1.00000 1.00000 1.00000
  Bi2 Bi 0.24827 0.00000 0.00000 1.00000
  F1 F 0.90398 0.80796 0.97616 1.00000
  F2 F 0.11119 0.61736 0.85562 1.00000
  F3 F 0.50617 0.61736 0.85562 1.00000
  F4 F 0.11956 0.84232 0.64831 1.00000
  F5 F 0.72277 0.84232 0.64831 1.00000
  F6 F 0.49121 0.98242 0.82570 1.00000
  F7 F 0.50879 0.01758 0.17430 1.00000
  F8 F 0.88044 0.15768 0.35169 1.00000
  F9 F 0.27723 0.15768 0.35169 1.00000
  F10 F 0.88881 0.38264 0.14438 1.00000
  F11 F 0.49383 0.38264 0.14438 1.00000
  F12 F 0.09602 0.19204 0.02384 1.00000
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