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Cs2KTl5In2

Alexandria ALEX

Alex-ID: agm005143499 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2KTl5In2
Alex-ID
agm005143499
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
775.50
ų
Cell a
4.2496
Å
Cell b
13.5087
Å
Cell c
13.5087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KTl5In2
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Tl
10.00 · 50.0%
In
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.0414
eV/atom
Corrected total energy
-41.1988
eV
Raw total energy
-41.1988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

CsTl3 CsIn3 Cs2In3 KTl2

Computed at

2022-07-14 21:15:39.498865

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: agm005143499).

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 agm005143499
data_agm005143499
_cell_length_a     4.24964
_cell_length_b     13.50875
_cell_length_c     13.50875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       775.49980
_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 0.00000 0.68018 0.18018 1.00000
  Cs2 Cs 0.00000 0.31982 0.81982 1.00000
  Cs3 Cs 0.00000 0.18018 0.31982 1.00000
  Cs4 Cs 0.00000 0.81982 0.68018 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.21891 0.05790 1.00000
  Tl2 Tl 0.50000 0.78109 0.94210 1.00000
  Tl3 Tl 0.50000 0.05790 0.78109 1.00000
  Tl4 Tl 0.50000 0.71891 0.44210 1.00000
  Tl5 Tl 0.50000 0.94210 0.21891 1.00000
  Tl6 Tl 0.50000 0.28109 0.55790 1.00000
  Tl7 Tl 0.50000 0.55790 0.71891 1.00000
  Tl8 Tl 0.50000 0.44210 0.28109 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.11978 0.61978 1.00000
  In2 In 0.00000 0.88022 0.38022 1.00000
  In3 In 0.00000 0.61978 0.88022 1.00000
  In4 In 0.00000 0.38022 0.11978 1.00000
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