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Pb6Cl5F7

Alexandria ALEX

Alex-ID: agm009288732 · Space group: Amm2 (#38)

Basic Information

Formula
Pb6Cl5F7
Alex-ID
agm009288732
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
465.78
ų
Cell a
6.2374
Å
Cell b
6.2374
Å
Cell c
12.2384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb6Cl5F7
Pb
6.00 · 33.3%
Cl
5.00 · 27.8%
F
7.00 · 38.9%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-2.1725
eV/atom
Corrected total energy
-77.5676
eV
Raw total energy
-77.5676
eV

Electronic Structure

Indirect band gap
2.9222
eV
Direct band gap
3.0069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C7_25_spg38

Decomposition

PbClF PbF2

Computed at

2024-04-21 20:49:02.020510

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: agm009288732).

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 agm009288732
data_agm009288732
_cell_length_a     6.23740
_cell_length_b     6.23740
_cell_length_c     12.23837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.97262
_cell_volume       465.77824
_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 0.99231 0.00769 0.16886 1.00000
  Pb2 Pb 0.99231 0.00769 0.83114 1.00000
  Pb3 Pb 0.05097 0.94903 0.50000 1.00000
  Pb4 Pb 0.48572 0.51428 0.34734 1.00000
  Pb5 Pb 0.49608 0.50392 0.00000 1.00000
  Pb6 Pb 0.48572 0.51428 0.65266 1.00000
  Cl1 Cl 0.69035 0.30965 0.17760 1.00000
  Cl2 Cl 0.69035 0.30965 0.82240 1.00000
  Cl3 Cl 0.71257 0.28743 0.50000 1.00000
  Cl4 Cl 0.28758 0.71242 0.16820 1.00000
  Cl5 Cl 0.28758 0.71242 0.83180 1.00000
  F1 F 0.17887 0.19325 0.00000 1.00000
  F2 F 0.19819 0.17803 0.66301 1.00000
  F3 F 0.19819 0.17803 0.33699 1.00000
  F4 F 0.30268 0.69732 0.50000 1.00000
  F5 F 0.80675 0.82113 0.00000 1.00000
  F6 F 0.82197 0.80182 0.66301 1.00000
  F7 F 0.82197 0.80182 0.33699 1.00000
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