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As(PbCl2)4

Alexandria ALEX

Alex-ID: agm098108943 · Space group: P1 (#1)

Basic Information

Formula
As(PbCl2)4
Alex-ID
agm098108943
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
426.29
ų
Cell a
5.7160
Å
Cell b
8.9989
Å
Cell c
9.8126
Å
α angle
122.34
°
β angle
88.72
°
γ angle
91.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(PbCl2)4
As
1.00 · 7.7%
Pb
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1907
eV/atom
Formation energy
-1.2485
eV/atom
Corrected total energy
-45.7441
eV
Raw total energy
-45.7441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
3.7287
Total magnetisation
0.1496
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

PbCl2 As

Computed at

2025-06-20 23:18:06

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: agm098108943).

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 agm098108943
data_agm098108943
_cell_length_a     5.71602
_cell_length_b     8.99890
_cell_length_c     9.81262
_cell_angle_alpha  122.33605
_cell_angle_beta   88.72294
_cell_angle_gamma  91.59186
_cell_volume       426.28653
_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
  As1 As 0.73260 0.91755 0.04409 1.00000
  Pb1 Pb 0.23477 0.96890 0.00477 1.00000
  Pb2 Pb 0.01945 0.03911 0.53811 1.00000
  Pb3 Pb 0.69112 0.59033 0.05455 1.00000
  Pb4 Pb 0.99721 0.49823 0.47526 1.00000
  Cl1 Cl 0.75017 0.15197 0.34477 1.00000
  Cl2 Cl 0.74099 0.19432 0.79110 1.00000
  Cl3 Cl 0.70808 0.72674 0.38387 1.00000
  Cl4 Cl 0.70511 0.65554 0.77098 1.00000
  Cl5 Cl 0.25219 0.32680 0.17336 1.00000
  Cl6 Cl 0.23737 0.36665 0.62147 1.00000
  Cl7 Cl 0.20446 0.71501 0.11798 1.00000
  Cl8 Cl 0.22648 0.84887 0.67969 1.00000
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