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K6PbF8

Alexandria ALEX

Alex-ID: agm005996501 · Space group: R-3 (#148)

Basic Information

Formula
K6PbF8
Alex-ID
agm005996501
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
297.15
ų
Cell a
7.1351
Å
Cell b
7.1351
Å
Cell c
7.1351
Å
α angle
67.34
°
β angle
67.34
°
γ angle
67.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6PbF8
K
6.00 · 40.0%
Pb
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-2.8511
eV/atom
Corrected total energy
-64.4527
eV
Raw total energy
-64.4527
eV

Electronic Structure

Indirect band gap
4.9880
eV
Direct band gap
5.0107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

KPbF3 KF

Computed at

2023-08-31 03:35:36.597558

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: agm005996501).

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 agm005996501
data_agm005996501
_cell_length_a     7.13514
_cell_length_b     7.13514
_cell_length_c     7.13514
_cell_angle_alpha  67.34293
_cell_angle_beta   67.34291
_cell_angle_gamma  67.34292
_cell_volume       297.14586
_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 0.06385 0.49976 0.68943 1.00000
  K2 K 0.31057 0.93615 0.50024 1.00000
  K3 K 0.50024 0.31057 0.93615 1.00000
  K4 K 0.49976 0.68943 0.06385 1.00000
  K5 K 0.68943 0.06385 0.49976 1.00000
  K6 K 0.93615 0.50024 0.31057 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.17154 0.66729 0.89628 1.00000
  F2 F 0.10372 0.82846 0.33271 1.00000
  F3 F 0.33271 0.10372 0.82846 1.00000
  F4 F 0.66638 0.66638 0.66638 1.00000
  F5 F 0.33362 0.33362 0.33362 1.00000
  F6 F 0.66729 0.89628 0.17154 1.00000
  F7 F 0.89628 0.17154 0.66729 1.00000
  F8 F 0.82846 0.33271 0.10372 1.00000
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