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Tl2AgCl4

Alexandria ALEX

Alex-ID: agm005877649 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tl2AgCl4
Alex-ID
agm005877649
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
230.14
ų
Cell a
4.2177
Å
Cell b
7.3868
Å
Cell c
7.3868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2AgCl4
Tl
2.00 · 28.6%
Ag
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.0761
eV/atom
Corrected total energy
-20.1317
eV
Raw total energy
-20.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3196
eV
DOS at Fermi level
3.0698
Total magnetisation
0.6994
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

Tl5(AgCl4)3 Tl2Cl3 Tl2AgCl3

Computed at

2023-09-07 22:32:09

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: agm005877649).

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 agm005877649
data_agm005877649
_cell_length_a     4.21770
_cell_length_b     7.38677
_cell_length_c     7.38677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.13616
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.76418 0.76418 1.00000
  Cl2 Cl 0.00000 0.23582 0.23582 1.00000
  Cl3 Cl 0.00000 0.76418 0.23582 1.00000
  Cl4 Cl 0.00000 0.23582 0.76418 1.00000
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