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Pb2Cl3F

Alexandria ALEX

Alex-ID: agm070934698 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Pb2Cl3F
Alex-ID
agm070934698
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,659.72
ų
Cell a
11.8398
Å
Cell b
11.8398
Å
Cell c
11.8398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2Cl3F
Pb
8.00 · 33.3%
Cl
12.00 · 50.0%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-1.6859
eV/atom
Corrected total energy
-90.8566
eV
Raw total energy
-90.8566
eV

Electronic Structure

Indirect band gap
3.1389
eV
Direct band gap
3.1389
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5990_spg212

Decomposition

PbClF PbCl2

Computed at

2024-08-16 06:23:55.037997

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: agm070934698).

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 agm070934698
data_agm070934698
_cell_length_a     11.83982
_cell_length_b     11.83982
_cell_length_c     11.83982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1659.72067
_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 0.01476 0.01476 0.01476 1.00000
  Pb2 Pb 0.48524 0.98524 0.51476 1.00000
  Pb3 Pb 0.98524 0.51476 0.48524 1.00000
  Pb4 Pb 0.51476 0.48524 0.98524 1.00000
  Pb5 Pb 0.26476 0.76476 0.73524 1.00000
  Pb6 Pb 0.23524 0.23524 0.23524 1.00000
  Pb7 Pb 0.76476 0.73524 0.26476 1.00000
  Pb8 Pb 0.73524 0.26476 0.76476 1.00000
  Cl1 Cl 0.12500 0.68935 0.56065 1.00000
  Cl2 Cl 0.37500 0.31065 0.06065 1.00000
  Cl3 Cl 0.87500 0.18935 0.93935 1.00000
  Cl4 Cl 0.62500 0.81065 0.43935 1.00000
  Cl5 Cl 0.56065 0.12500 0.68935 1.00000
  Cl6 Cl 0.06065 0.37500 0.31065 1.00000
  Cl7 Cl 0.93935 0.87500 0.18935 1.00000
  Cl8 Cl 0.43935 0.62500 0.81065 1.00000
  Cl9 Cl 0.68935 0.56065 0.12500 1.00000
  Cl10 Cl 0.31065 0.06065 0.37500 1.00000
  Cl11 Cl 0.18935 0.93935 0.87500 1.00000
  Cl12 Cl 0.81065 0.43935 0.62500 1.00000
  F1 F 0.12500 0.12500 0.12500 1.00000
  F2 F 0.37500 0.87500 0.62500 1.00000
  F3 F 0.87500 0.62500 0.37500 1.00000
  F4 F 0.62500 0.37500 0.87500 1.00000
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