Navigation

HEAS Data Platform · Materials Science Database

TlAg2PbCl8

Alexandria ALEX

Alex-ID: agm004898103 · Space group: P2/m (#10)

Basic Information

Formula
TlAg2PbCl8
Alex-ID
agm004898103
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
349.48
ų
Cell a
6.7461
Å
Cell b
6.4588
Å
Cell c
8.0569
Å
α angle
89.99
°
β angle
90.00
°
γ angle
95.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg2PbCl8
Tl
1.00 · 8.3%
Ag
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.0485
eV/atom
Corrected total energy
-34.3897
eV
Raw total energy
-34.3897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

AgCl2 TlCl3 Ag3Cl4 PbCl2

Computed at

2023-01-08 10:41:35.465128

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: agm004898103).

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 agm004898103
data_agm004898103
_cell_length_a     6.74606
_cell_length_b     6.45884
_cell_length_c     8.05694
_cell_angle_alpha  89.99462
_cell_angle_beta   89.99950
_cell_angle_gamma  95.42794
_cell_volume       349.48018
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50001 0.50000 0.75170 1.00000
  Ag2 Ag 0.49999 0.50000 0.24830 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.16382 0.78381 0.22727 1.00000
  Cl2 Cl 0.66496 0.70951 0.99999 1.00000
  Cl3 Cl 0.83617 0.21617 0.22724 1.00000
  Cl4 Cl 0.83618 0.21619 0.77273 1.00000
  Cl5 Cl 0.33504 0.29049 0.00001 1.00000
  Cl6 Cl 0.16383 0.78383 0.77276 1.00000
  Cl7 Cl 0.65302 0.70595 0.49998 1.00000
  Cl8 Cl 0.34698 0.29405 0.50002 1.00000
Get direct link