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KTlPb2F8

Alexandria ALEX

Alex-ID: agm004911596 · Space group: P2/m (#10)

Basic Information

Formula
KTlPb2F8
Alex-ID
agm004911596
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
206.09
ų
Cell a
4.2358
Å
Cell b
5.9374
Å
Cell c
8.2069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlPb2F8
K
1.00 · 8.3%
Tl
1.00 · 8.3%
Pb
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-2.5937
eV/atom
Corrected total energy
-53.3743
eV
Raw total energy
-53.3743
eV

Electronic Structure

Indirect band gap
1.8186
eV
Direct band gap
1.8609
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

KTlF4 PbF2

Computed at

2022-12-20 10:31:32.875243

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: agm004911596).

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 agm004911596
data_agm004911596
_cell_length_a     4.23580
_cell_length_b     5.93744
_cell_length_c     8.20691
_cell_angle_alpha  89.99904
_cell_angle_beta   90.00030
_cell_angle_gamma  93.17011
_cell_volume       206.08634
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.74603 1.00000
  Pb2 Pb 0.50000 0.50000 0.25397 1.00000
  F1 F 0.02171 0.75681 0.21243 1.00000
  F2 F 0.53540 0.78405 0.00001 1.00000
  F3 F 0.97830 0.24319 0.21243 1.00000
  F4 F 0.97829 0.24319 0.78757 1.00000
  F5 F 0.46460 0.21595 0.99999 1.00000
  F6 F 0.02170 0.75681 0.78757 1.00000
  F7 F 0.48896 0.72707 0.49999 1.00000
  F8 F 0.51104 0.27293 0.50001 1.00000
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