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K2PbF6

Alexandria ALEX

Alex-ID: agm003485641 · Space group: P2_1/c (#14)

Basic Information

Formula
K2PbF6
Alex-ID
agm003485641
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
342.51
ų
Cell a
6.2621
Å
Cell b
7.9159
Å
Cell c
7.3988
Å
α angle
90.00
°
β angle
110.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PbF6
K
4.00 · 22.2%
Pb
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.7283
eV/atom
Corrected total energy
-77.9811
eV
Raw total energy
-77.9811
eV

Electronic Structure

Indirect band gap
3.3775
eV
Direct band gap
3.3775
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1842
μB

Additional Information

Prototype ID

AB2C6_1092_spg14

Decomposition

K2PbF6

Computed at

2022-02-24 16:16:52.382632

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: agm003485641).

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 agm003485641
data_agm003485641
_cell_length_a     6.26214
_cell_length_b     7.91587
_cell_length_c     7.39882
_cell_angle_alpha  90.00000
_cell_angle_beta   110.95393
_cell_angle_gamma  90.00000
_cell_volume       342.50704
_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 0.86152 0.45283 0.68772 1.00000
  K2 K 0.63848 0.95283 0.81228 1.00000
  K3 K 0.36152 0.04717 0.18772 1.00000
  K4 K 0.13848 0.54717 0.31228 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  F1 F 0.79935 0.96741 0.20490 1.00000
  F2 F 0.85154 0.78641 0.57587 1.00000
  F3 F 0.76845 0.63984 0.96151 1.00000
  F4 F 0.73155 0.13984 0.53849 1.00000
  F5 F 0.64846 0.28641 0.92413 1.00000
  F6 F 0.70065 0.46741 0.29510 1.00000
  F7 F 0.20065 0.03259 0.79510 1.00000
  F8 F 0.14846 0.21359 0.42413 1.00000
  F9 F 0.23155 0.36016 0.03849 1.00000
  F10 F 0.26845 0.86016 0.46151 1.00000
  F11 F 0.35154 0.71359 0.07587 1.00000
  F12 F 0.29935 0.53259 0.70490 1.00000
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