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Cs3TlCu2Cl9

Alexandria ALEX

Alex-ID: agm004678331 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3TlCu2Cl9
Alex-ID
agm004678331
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
409.87
ų
Cell a
7.2734
Å
Cell b
7.2734
Å
Cell c
8.9461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TlCu2Cl9
Cs
3.00 · 20.0%
Tl
1.00 · 6.7%
Cu
2.00 · 13.3%
Cl
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-1.5133
eV/atom
Corrected total energy
-47.2389
eV
Raw total energy
-47.2389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0673
Total magnetisation
0.4326
μB

Additional Information

Prototype ID

AB2C3D9_95_spg164

Decomposition

CsCuCl3 CsTlCl3

Computed at

2022-07-01 02:12:05.057432

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: agm004678331).

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 agm004678331
data_agm004678331
_cell_length_a     7.27343
_cell_length_b     7.27343
_cell_length_c     8.94608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       409.86640
_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 0.33333 0.66667 0.67180 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66667 0.33333 0.32820 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.15047 1.00000
  Cu2 Cu 0.66667 0.33333 0.84953 1.00000
  Cl1 Cl 0.82407 0.17593 0.67954 1.00000
  Cl2 Cl 0.82407 0.64814 0.67954 1.00000
  Cl3 Cl 0.35186 0.17593 0.67954 1.00000
  Cl4 Cl 0.64814 0.82407 0.32046 1.00000
  Cl5 Cl 0.17593 0.35186 0.32046 1.00000
  Cl6 Cl 0.17593 0.82407 0.32046 1.00000
  Cl7 Cl 0.50000 0.00000 0.00000 1.00000
  Cl8 Cl 0.00000 0.50000 0.00000 1.00000
  Cl9 Cl 0.50000 0.50000 0.00000 1.00000
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