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CrAg2PbCl6

Alexandria ALEX

Alex-ID: agm004972425 · Space group: P-1 (#2)

Basic Information

Formula
CrAg2PbCl6
Alex-ID
agm004972425
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
266.15
ų
Cell a
7.2610
Å
Cell b
6.7451
Å
Cell c
8.0286
Å
α angle
82.99
°
β angle
124.62
°
γ angle
121.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAg2PbCl6
Cr
1.00 · 10.0%
Ag
2.00 · 20.0%
Pb
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-1.1334
eV/atom
Corrected total energy
-37.8916
eV
Raw total energy
-37.8916
eV

Electronic Structure

Indirect band gap
0.3640
eV
Direct band gap
0.4837
eV
DOS at Fermi level
0.0752
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

AgCl CrCl3 Ag PbCl2

Computed at

2023-01-10 11:37:38.343098

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: agm004972425).

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 agm004972425
data_agm004972425
_cell_length_a     7.26102
_cell_length_b     6.74508
_cell_length_c     8.02860
_cell_angle_alpha  82.99423
_cell_angle_beta   124.61761
_cell_angle_gamma  121.77058
_cell_volume       266.14614
_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
  Cr1 Cr 0.99651 0.49790 0.48073 1.00000
  Ag1 Ag 0.60367 0.76889 0.36918 1.00000
  Ag2 Ag 0.38886 0.22644 0.59057 1.00000
  Pb1 Pb 0.99649 0.99768 0.98015 1.00000
  Cl1 Cl 0.43553 0.86960 0.69064 1.00000
  Cl2 Cl 0.55782 0.12617 0.27037 1.00000
  Cl3 Cl 0.83475 0.70562 0.23416 1.00000
  Cl4 Cl 0.13695 0.37626 0.24949 1.00000
  Cl5 Cl 0.85602 0.61897 0.71045 1.00000
  Cl6 Cl 0.15897 0.29012 0.72679 1.00000
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