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AgH2PbCl8

Alexandria ALEX

Alex-ID: agm004912876 · Space group: P-1 (#2)

Basic Information

Formula
AgH2PbCl8
Alex-ID
agm004912876
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
373.10
ų
Cell a
7.3494
Å
Cell b
6.7982
Å
Cell c
7.4976
Å
α angle
88.24
°
β angle
87.07
°
γ angle
86.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH2PbCl8
Ag
1.00 · 8.3%
H
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.9193
eV/atom
Corrected total energy
-34.1014
eV
Raw total energy
-34.1014
eV

Electronic Structure

Indirect band gap
0.1733
eV
Direct band gap
0.4533
eV
DOS at Fermi level
1.6970
Total magnetisation
0.9708
μB

Additional Information

Prototype ID

ABC2D8_612_spg2

Decomposition

AgCl3 HCl5 HCl PbCl2

Computed at

2023-03-28 15:33:05.704356

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: agm004912876).

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 agm004912876
data_agm004912876
_cell_length_a     7.34945
_cell_length_b     6.79823
_cell_length_c     7.49761
_cell_angle_alpha  88.24334
_cell_angle_beta   87.07126
_cell_angle_gamma  86.06710
_cell_volume       373.09577
_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
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  H1 H 0.31535 0.25655 0.67654 1.00000
  H2 H 0.68465 0.74345 0.32346 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.15741 0.79438 0.26013 1.00000
  Cl2 Cl 0.73738 0.78328 0.02436 1.00000
  Cl3 Cl 0.85182 0.21281 0.26382 1.00000
  Cl4 Cl 0.84259 0.20562 0.73987 1.00000
  Cl5 Cl 0.26262 0.21672 0.97564 1.00000
  Cl6 Cl 0.14818 0.78719 0.73618 1.00000
  Cl7 Cl 0.67283 0.72948 0.49782 1.00000
  Cl8 Cl 0.32717 0.27052 0.50218 1.00000
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