Navigation

HEAS Data Platform · Materials Science Database

Cs5(TlSn2)2

Alexandria ALEX

Alex-ID: agm003364530 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(TlSn2)2
Alex-ID
agm003364530
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
518.19
ų
Cell a
7.5526
Å
Cell b
9.1864
Å
Cell c
10.6731
Å
α angle
50.76
°
β angle
69.28
°
γ angle
65.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(TlSn2)2
Cs
5.00 · 45.5%
Tl
2.00 · 18.2%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2657
eV/atom
Formation energy
-0.0022
eV/atom
Corrected total energy
-25.0500
eV
Raw total energy
-25.0500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_184_spg12

Decomposition

CsTl2 CsSn

Computed at

2022-02-05 16:54:59.707809

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: agm003364530).

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 agm003364530
data_agm003364530
_cell_length_a     7.55265
_cell_length_b     9.18645
_cell_length_c     10.67314
_cell_angle_alpha  50.75727
_cell_angle_beta   69.27912
_cell_angle_gamma  65.72758
_cell_volume       518.18588
_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 0.14673 0.29937 0.92396 1.00000
  Cs2 Cs 0.85327 0.70063 0.07604 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Cs4 Cs 0.62995 0.29937 0.92396 1.00000
  Cs5 Cs 0.37005 0.70063 0.07604 1.00000
  Tl1 Tl 0.22216 0.88663 0.66905 1.00000
  Tl2 Tl 0.77784 0.11337 0.33095 1.00000
  Sn1 Sn 0.39259 0.85117 0.36366 1.00000
  Sn2 Sn 0.60741 0.14883 0.63634 1.00000
  Sn3 Sn 0.75937 0.77699 0.70428 1.00000
  Sn4 Sn 0.24063 0.22301 0.29572 1.00000
Get direct link