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Cs2Tl3InSn4

Alexandria ALEX

Alex-ID: agm004527596 · Space group: P-4m2 (#115)

Basic Information

Formula
Cs2Tl3InSn4
Alex-ID
agm004527596
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
355.08
ų
Cell a
5.3613
Å
Cell b
5.3613
Å
Cell c
12.3532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl3InSn4
Cs
2.00 · 20.0%
Tl
3.00 · 30.0%
In
1.00 · 10.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.0948
eV/atom
Corrected total energy
-28.5406
eV
Raw total energy
-28.5406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Tl6In CsInSn Cs4In3Sn20 CsSn

Computed at

2022-06-21 07:10:42.889085

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: agm004527596).

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 agm004527596
data_agm004527596
_cell_length_a     5.36131
_cell_length_b     5.36131
_cell_length_c     12.35324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.07769
_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 0.50000 0.00000 0.25106 1.00000
  Cs2 Cs 0.00000 0.50000 0.74894 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.87036 1.00000
  Tl3 Tl 0.00000 0.50000 0.12964 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.62482 1.00000
  Sn4 Sn 0.00000 0.50000 0.37518 1.00000
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