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HEAS Data Platform · Materials Science Database

CsTlAgCl6

Alexandria ALEX

Alex-ID: agm005099151 · Space group: C2 (#5)

Basic Information

Formula
CsTlAgCl6
Alex-ID
agm005099151
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
321.35
ų
Cell a
6.7851
Å
Cell b
7.3110
Å
Cell c
7.7169
Å
α angle
94.91
°
β angle
92.65
°
γ angle
57.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlAgCl6
Cs
1.00 · 11.1%
Tl
1.00 · 11.1%
Ag
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.2720
eV/atom
Corrected total energy
-25.0448
eV
Raw total energy
-25.0448
eV

Electronic Structure

Indirect band gap
0.3132
eV
Direct band gap
0.4665
eV
DOS at Fermi level
1.0483
Total magnetisation
1.0596
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TlCl3 CsAgCl3

Computed at

2022-08-12 06:19:09.712679

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: agm005099151).

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 agm005099151
data_agm005099151
_cell_length_a     6.78511
_cell_length_b     7.31098
_cell_length_c     7.71687
_cell_angle_alpha  94.91098
_cell_angle_beta   92.65237
_cell_angle_gamma  57.41224
_cell_volume       321.35194
_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
  Cs1 Cs 0.04136 0.97957 0.00017 1.00000
  Tl1 Tl 0.35754 0.32114 0.49999 1.00000
  Ag1 Ag 0.66677 0.66657 0.50007 1.00000
  Cl1 Cl 0.98773 0.39088 0.30243 1.00000
  Cl2 Cl 0.36778 0.00371 0.67204 1.00000
  Cl3 Cl 0.61154 0.36672 0.72703 1.00000
  Cl4 Cl 0.98785 0.62153 0.69756 1.00000
  Cl5 Cl 0.36798 0.62822 0.32784 1.00000
  Cl6 Cl 0.61121 0.02172 0.27280 1.00000
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