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ReAg2PbCl8

Alexandria ALEX

Alex-ID: agm059107635 · Space group: P-1 (#2)

Basic Information

Formula
ReAg2PbCl8
Alex-ID
agm059107635
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
349.33
ų
Cell a
6.6021
Å
Cell b
6.8825
Å
Cell c
8.2773
Å
α angle
108.93
°
β angle
87.48
°
γ angle
100.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAg2PbCl8
Re
1.00 · 8.3%
Ag
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-1.0681
eV/atom
Corrected total energy
-44.7075
eV
Raw total energy
-44.7075
eV

Electronic Structure

Indirect band gap
0.7316
eV
Direct band gap
0.8461
eV
DOS at Fermi level
-0.1167
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

AgCl ReAg3Cl8 ReCl3 PbCl2

Computed at

2025-02-02 00:04:54

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: agm059107635).

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 agm059107635
data_agm059107635
_cell_length_a     6.60213
_cell_length_b     6.88250
_cell_length_c     8.27731
_cell_angle_alpha  108.93355
_cell_angle_beta   87.48017
_cell_angle_gamma  100.86697
_cell_volume       349.32516
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.47804 0.67685 0.71072 1.00000
  Ag2 Ag 0.52196 0.32315 0.28928 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.91525 0.23763 0.26750 1.00000
  Cl2 Cl 0.32808 0.21276 0.00801 1.00000
  Cl3 Cl 0.13409 0.80770 0.14870 1.00000
  Cl4 Cl 0.08475 0.76237 0.73250 1.00000
  Cl5 Cl 0.67192 0.78724 0.99199 1.00000
  Cl6 Cl 0.86591 0.19230 0.85130 1.00000
  Cl7 Cl 0.39631 0.26301 0.57038 1.00000
  Cl8 Cl 0.60369 0.73699 0.42962 1.00000
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