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Pb(AuCl3)2

Alexandria ALEX

Alex-ID: agm005654687 · Space group: C2/c (#15)

Basic Information

Formula
Pb(AuCl3)2
Alex-ID
agm005654687
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
585.97
ų
Cell a
7.3896
Å
Cell b
9.0148
Å
Cell c
9.0148
Å
α angle
77.56
°
β angle
88.24
°
γ angle
88.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb(AuCl3)2
Pb
2.00 · 11.1%
Au
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.7947
eV/atom
Corrected total energy
-49.8778
eV
Raw total energy
-49.8778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
13.7943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2047_spg15

Decomposition

AuCl2 PbCl2

Computed at

2023-07-06 19:14:01.173683

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: agm005654687).

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 agm005654687
data_agm005654687
_cell_length_a     7.38958
_cell_length_b     9.01485
_cell_length_c     9.01485
_cell_angle_alpha  77.55629
_cell_angle_beta   88.23719
_cell_angle_gamma  88.23719
_cell_volume       585.96810
_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 0.25000 0.08651 0.91349 1.00000
  Pb2 Pb 0.75000 0.91349 0.08651 1.00000
  Au1 Au 0.10242 0.54229 0.74497 1.00000
  Au2 Au 0.39758 0.25503 0.45771 1.00000
  Au3 Au 0.89758 0.45771 0.25503 1.00000
  Au4 Au 0.60242 0.74497 0.54229 1.00000
  Cl1 Cl 0.29272 0.73338 0.56384 1.00000
  Cl2 Cl 0.20728 0.43616 0.26662 1.00000
  Cl3 Cl 0.70728 0.26662 0.43616 1.00000
  Cl4 Cl 0.79272 0.56384 0.73338 1.00000
  Cl5 Cl 0.85870 0.84557 0.40648 1.00000
  Cl6 Cl 0.64130 0.59352 0.15443 1.00000
  Cl7 Cl 0.14130 0.15443 0.59352 1.00000
  Cl8 Cl 0.35870 0.40648 0.84557 1.00000
  Cl9 Cl 0.08408 0.80775 0.97721 1.00000
  Cl10 Cl 0.41592 0.02279 0.19225 1.00000
  Cl11 Cl 0.91592 0.19225 0.02279 1.00000
  Cl12 Cl 0.58408 0.97721 0.80775 1.00000
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