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Cs2Tl8In3

Alexandria ALEX

Alex-ID: agm005648002 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Tl8In3
Alex-ID
agm005648002
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.71
ų
Cell a
7.4833
Å
Cell b
7.0962
Å
Cell c
9.5613
Å
α angle
111.78
°
β angle
102.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl8In3
Cs
2.00 · 15.4%
Tl
8.00 · 61.5%
In
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.0111
eV/atom
Corrected total energy
-29.0962
eV
Raw total energy
-29.0962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_452_spg12

Decomposition

CsTl11 CsTl3 CsIn3

Computed at

2023-06-15 20:37:40.099687

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: agm005648002).

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 agm005648002
data_agm005648002
_cell_length_a     7.48329
_cell_length_b     7.09625
_cell_length_c     9.56129
_cell_angle_alpha  111.78303
_cell_angle_beta   102.87102
_cell_angle_gamma  90.00000
_cell_volume       457.71457
_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 0.67355 0.81070 0.62140 1.00000
  Cs2 Cs 0.32645 0.18930 0.37860 1.00000
  Tl1 Tl 0.62802 0.43727 0.87453 1.00000
  Tl2 Tl 0.37198 0.56273 0.12547 1.00000
  Tl3 Tl 0.12435 0.69530 0.39059 1.00000
  Tl4 Tl 0.87565 0.30470 0.60941 1.00000
  Tl5 Tl 0.76610 0.37339 0.24977 1.00000
  Tl6 Tl 0.76610 0.87638 0.24977 1.00000
  Tl7 Tl 0.23390 0.12362 0.75023 1.00000
  Tl8 Tl 0.23390 0.62661 0.75023 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 1.00000 0.75744 0.00000 1.00000
  In3 In 0.00000 0.24256 1.00000 1.00000
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