Navigation

HEAS Data Platform · Materials Science Database

Pb2Cl3F

Alexandria ALEX

Alex-ID: agm003428552 · Space group: C2/m (#12)

Basic Information

Formula
Pb2Cl3F
Alex-ID
agm003428552
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.99
ų
Cell a
4.4527
Å
Cell b
8.3558
Å
Cell c
10.6985
Å
α angle
67.95
°
β angle
77.99
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2Cl3F
Pb
4.00 · 33.3%
Cl
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-1.8212
eV/atom
Corrected total energy
-47.0525
eV
Raw total energy
-47.0525
eV

Electronic Structure

Indirect band gap
3.3674
eV
Direct band gap
3.4964
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

PbClF PbCl2

Computed at

2022-02-13 03:41:34.320789

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: agm003428552).

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 agm003428552
data_agm003428552
_cell_length_a     4.45272
_cell_length_b     8.35579
_cell_length_c     10.69849
_cell_angle_alpha  67.95374
_cell_angle_beta   77.98894
_cell_angle_gamma  74.54715
_cell_volume       352.99396
_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 0.86080 0.45959 0.81881 1.00000
  Pb2 Pb 0.13920 0.54041 0.18119 1.00000
  Pb3 Pb 0.60529 0.22851 0.56090 1.00000
  Pb4 Pb 0.39471 0.77149 0.43910 1.00000
  Cl1 Cl 0.05140 0.14267 0.75452 1.00000
  Cl2 Cl 0.94860 0.85733 0.24548 1.00000
  Cl3 Cl 0.65734 0.68041 0.00490 1.00000
  Cl4 Cl 0.34266 0.31959 0.99510 1.00000
  Cl5 Cl 0.77982 0.82565 0.61470 1.00000
  Cl6 Cl 0.22018 0.17435 0.38530 1.00000
  F1 F 0.43458 0.48838 0.64246 1.00000
  F2 F 0.56542 0.51162 0.35754 1.00000
Get direct link