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Cs6KTl3

Alexandria ALEX

Alex-ID: agm005997662 · Space group: R3 (#146)

Basic Information

Formula
Cs6KTl3
Alex-ID
agm005997662
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
654.90
ų
Cell a
8.6937
Å
Cell b
8.6937
Å
Cell c
8.6937
Å
α angle
92.65
°
β angle
92.65
°
γ angle
92.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6KTl3
Cs
6.00 · 60.0%
K
1.00 · 10.0%
Tl
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-13.3951
eV
Raw total energy
-13.3951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
11.0591
Total magnetisation
0.0260
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

K10Tl7 Cs CsTl

Computed at

2023-10-11 13:56:26

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: agm005997662).

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 agm005997662
data_agm005997662
_cell_length_a     8.69370
_cell_length_b     8.69370
_cell_length_c     8.69370
_cell_angle_alpha  92.64707
_cell_angle_beta   92.64707
_cell_angle_gamma  92.64708
_cell_volume       654.90327
_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 0.55744 0.93357 0.29474 1.00000
  Cs2 Cs 0.93357 0.29474 0.55744 1.00000
  Cs3 Cs 0.29474 0.55744 0.93357 1.00000
  Cs4 Cs 0.38582 0.07198 0.75469 1.00000
  Cs5 Cs 0.07198 0.75469 0.38582 1.00000
  Cs6 Cs 0.75469 0.38582 0.07198 1.00000
  K1 K 0.87027 0.87027 0.87027 1.00000
  Tl1 Tl 0.37872 0.37872 0.37872 1.00000
  Tl2 Tl 0.59141 0.59141 0.59141 1.00000
  Tl3 Tl 0.16136 0.16136 0.16136 1.00000
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