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Cs2Tl2Sn3

Alexandria ALEX

Alex-ID: agm009283479 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Tl2Sn3
Alex-ID
agm009283479
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.67
ų
Cell a
7.8526
Å
Cell b
7.8526
Å
Cell c
7.9485
Å
α angle
80.03
°
β angle
80.03
°
γ angle
38.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl2Sn3
Cs
2.00 · 28.6%
Tl
2.00 · 28.6%
Sn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.0950
eV/atom
Corrected total energy
-19.1191
eV
Raw total energy
-19.1191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
3.0332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Cs4Sn23 Tl CsSn

Computed at

2024-06-05 21:55:12.244544

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: agm009283479).

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 agm009283479
data_agm009283479
_cell_length_a     7.85264
_cell_length_b     7.85264
_cell_length_c     7.94846
_cell_angle_alpha  80.03464
_cell_angle_beta   80.03464
_cell_angle_gamma  38.45753
_cell_volume       299.66705
_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 0.82882 0.82882 0.22669 1.00000
  Cs2 Cs 0.17118 0.17118 0.77331 1.00000
  Tl1 Tl 0.88303 0.88303 0.68171 1.00000
  Tl2 Tl 0.11697 0.11697 0.31829 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.56366 0.56366 0.12181 1.00000
  Sn3 Sn 0.43634 0.43634 0.87819 1.00000
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