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Cs2TlSn2Cl7

Alexandria ALEX

Alex-ID: agm004592634 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2TlSn2Cl7
Alex-ID
agm004592634
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
444.50
ų
Cell a
5.5966
Å
Cell b
5.5966
Å
Cell c
14.7461
Å
α angle
78.92
°
β angle
78.92
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlSn2Cl7
Cs
2.00 · 16.7%
Tl
1.00 · 8.3%
Sn
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-1.6836
eV/atom
Corrected total energy
-41.0649
eV
Raw total energy
-41.0649
eV

Electronic Structure

Indirect band gap
1.4436
eV
Direct band gap
1.4440
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

CsSnCl3 TlCl

Computed at

2022-06-25 09:49:55.884677

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: agm004592634).

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 agm004592634
data_agm004592634
_cell_length_a     5.59658
_cell_length_b     5.59658
_cell_length_c     14.74609
_cell_angle_alpha  78.92489
_cell_angle_beta   78.92489
_cell_angle_gamma  89.99192
_cell_volume       444.50472
_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 0.81633 0.81633 0.36207 1.00000
  Cs2 Cs 0.18367 0.18367 0.63793 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.59895 0.59895 0.80261 1.00000
  Sn2 Sn 0.40105 0.40105 0.19739 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.30560 0.30560 0.39550 1.00000
  Cl3 Cl 0.69440 0.69440 0.60450 1.00000
  Cl4 Cl 0.90384 0.40697 0.18679 1.00000
  Cl5 Cl 0.40697 0.90384 0.18679 1.00000
  Cl6 Cl 0.59303 0.09616 0.81321 1.00000
  Cl7 Cl 0.09616 0.59303 0.81321 1.00000
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