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Cs(K3Tl)2

Alexandria ALEX

Alex-ID: agm005704791 · Space group: Immm (#71)

Basic Information

Formula
Cs(K3Tl)2
Alex-ID
agm005704791
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,060.67
ų
Cell a
11.1714
Å
Cell b
11.1714
Å
Cell c
11.1714
Å
α angle
102.26
°
β angle
113.57
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(K3Tl)2
Cs
2.00 · 11.1%
K
12.00 · 66.7%
Tl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.0193
eV/atom
Corrected total energy
-24.7521
eV
Raw total energy
-24.7521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.5028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

CsK2 K10Tl7 K

Computed at

2023-07-12 20:38:26.063675

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: agm005704791).

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 agm005704791
data_agm005704791
_cell_length_a     11.17141
_cell_length_b     11.17141
_cell_length_c     11.17141
_cell_angle_alpha  102.26005
_cell_angle_beta   113.57236
_cell_angle_gamma  112.81420
_cell_volume       1060.67316
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.48214 0.28887 0.19327 1.00000
  K2 K 0.51786 0.71113 0.80673 1.00000
  K3 K 0.90440 0.71113 0.19327 1.00000
  K4 K 0.09560 0.28887 0.80673 1.00000
  K5 K 0.23366 0.75823 0.99189 1.00000
  K6 K 0.76634 0.24177 0.00811 1.00000
  K7 K 0.76634 0.75823 0.52458 1.00000
  K8 K 0.23366 0.24177 0.47542 1.00000
  K9 K 0.30761 0.99397 0.68636 1.00000
  K10 K 0.69239 0.00603 0.31364 1.00000
  K11 K 0.69239 0.37874 0.68636 1.00000
  K12 K 0.30761 0.62126 0.31364 1.00000
  Tl1 Tl 0.50000 0.39103 0.89103 1.00000
  Tl2 Tl 0.50000 0.60897 0.10897 1.00000
  Tl3 Tl 0.37078 1.00000 0.37078 1.00000
  Tl4 Tl 0.62922 0.00000 0.62922 1.00000
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