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Pb(ClF2)6

Alexandria ALEX

Alex-ID: agm006116739 · Space group: R-3 (#148)

Basic Information

Formula
Pb(ClF2)6
Alex-ID
agm006116739
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.16
ų
Cell a
10.3025
Å
Cell b
10.3025
Å
Cell c
10.3026
Å
α angle
43.01
°
β angle
43.01
°
γ angle
43.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb(ClF2)6
Pb
1.00 · 5.3%
Cl
6.00 · 31.6%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-1.2569
eV/atom
Corrected total energy
-52.1586
eV
Raw total energy
-52.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
27.8329
Total magnetisation
2.2806
μB

Additional Information

Prototype ID

AB6C12_211_spg148

Decomposition

PbF3 Cl5F ClF3

Computed at

2023-09-04 02:43:58.829498

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: agm006116739).

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 agm006116739
data_agm006116739
_cell_length_a     10.30248
_cell_length_b     10.30246
_cell_length_c     10.30262
_cell_angle_alpha  43.00811
_cell_angle_beta   43.00728
_cell_angle_gamma  43.00864
_cell_volume       461.16340
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.93971 0.28813 0.50575 1.00000
  Cl2 Cl 0.71186 0.49425 0.06030 1.00000
  Cl3 Cl 0.49426 0.06029 0.71186 1.00000
  Cl4 Cl 0.06029 0.71187 0.49425 1.00000
  Cl5 Cl 0.28814 0.50575 0.93970 1.00000
  Cl6 Cl 0.50574 0.93971 0.28814 1.00000
  F1 F 0.64739 0.18178 0.54506 1.00000
  F2 F 0.18178 0.54506 0.64737 1.00000
  F3 F 0.54503 0.64737 0.18180 1.00000
  F4 F 0.35261 0.81822 0.45494 1.00000
  F5 F 0.81822 0.45494 0.35263 1.00000
  F6 F 0.45497 0.35263 0.81820 1.00000
  F7 F 0.11073 0.06747 0.69224 1.00000
  F8 F 0.30777 0.88927 0.93251 1.00000
  F9 F 0.93253 0.30777 0.88926 1.00000
  F10 F 0.88927 0.93253 0.30776 1.00000
  F11 F 0.69223 0.11073 0.06749 1.00000
  F12 F 0.06747 0.69223 0.11074 1.00000
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