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HEAS Data Platform · Materials Science Database

K5PbF8

Alexandria ALEX

Alex-ID: agm006116615 · Space group: I-4 (#82)

Basic Information

Formula
K5PbF8
Alex-ID
agm006116615
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
241.78
ų
Cell a
6.7974
Å
Cell b
6.7974
Å
Cell c
6.7974
Å
α angle
109.48
°
β angle
109.48
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5PbF8
K
5.00 · 35.7%
Pb
1.00 · 7.1%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-2.8035
eV/atom
Corrected total energy
-59.8324
eV
Raw total energy
-59.8324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2291
eV
DOS at Fermi level
4.2168
Total magnetisation
0.7627
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

K2PbF6 KPbF3 KF

Computed at

2023-08-11 02:49:13.636060

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: agm006116615).

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 agm006116615
data_agm006116615
_cell_length_a     6.79743
_cell_length_b     6.79743
_cell_length_c     6.79743
_cell_angle_alpha  109.47980
_cell_angle_beta   109.47980
_cell_angle_gamma  109.45405
_cell_volume       241.77553
_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 0.88321 0.25533 0.86735 1.00000
  K2 K 0.74467 0.61202 0.62788 1.00000
  K3 K 0.38798 0.01586 0.13265 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.98414 0.11679 0.37212 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  F1 F 0.01777 0.73899 0.14087 1.00000
  F2 F 0.26101 0.40188 0.27878 1.00000
  F3 F 0.58366 0.85457 0.40069 1.00000
  F4 F 0.14543 0.54612 0.72909 1.00000
  F5 F 0.81703 0.41634 0.27091 1.00000
  F6 F 0.12310 0.98223 0.72122 1.00000
  F7 F 0.59812 0.87690 0.85913 1.00000
  F8 F 0.45388 0.18297 0.59931 1.00000
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