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Cs2TlSeCl6

Alexandria ALEX

Alex-ID: agm004472947 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2TlSeCl6
Alex-ID
agm004472947
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
348.47
ų
Cell a
7.6941
Å
Cell b
7.6941
Å
Cell c
8.0156
Å
α angle
61.32
°
β angle
61.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlSeCl6
Cs
2.00 · 20.0%
Tl
1.00 · 10.0%
Se
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-1.4649
eV/atom
Corrected total energy
-29.7416
eV
Raw total energy
-29.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4916
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

CsTlCl3 Cs2SeCl6 Se

Computed at

2017-09-13 01:56:35

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: agm004472947).

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 agm004472947
data_agm004472947
_cell_length_a     7.69411
_cell_length_b     7.69411
_cell_length_c     8.01561
_cell_angle_alpha  61.31817
_cell_angle_beta   61.31817
_cell_angle_gamma  90.00000
_cell_volume       348.47417
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.24210 0.24210 0.51579 1.00000
  Cl2 Cl 0.75790 0.75790 0.48421 1.00000
  Cl3 Cl 0.27609 0.27609 0.00000 1.00000
  Cl4 Cl 0.72391 0.72391 0.00000 1.00000
  Cl5 Cl 0.72391 0.27609 0.00000 1.00000
  Cl6 Cl 0.27609 0.72391 0.00000 1.00000
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