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Cs3(K4Tl)2

Alexandria ALEX

Alex-ID: agm005644579 · Space group: P2/m (#10)

Basic Information

Formula
Cs3(K4Tl)2
Alex-ID
agm005644579
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
908.03
ų
Cell a
6.8648
Å
Cell b
9.6219
Å
Cell c
14.0237
Å
α angle
78.60
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(K4Tl)2
Cs
3.00 · 23.1%
K
8.00 · 61.5%
Tl
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
0.0038
eV/atom
Corrected total energy
-16.0705
eV
Raw total energy
-16.0705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_223_spg10

Decomposition

Cs6K7 CsK2 K10Tl7

Computed at

2023-06-15 21:49:06.533559

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: agm005644579).

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 agm005644579
data_agm005644579
_cell_length_a     6.86479
_cell_length_b     9.62191
_cell_length_c     14.02367
_cell_angle_alpha  78.60381
_cell_angle_beta   90.00596
_cell_angle_gamma  90.00002
_cell_volume       908.03327
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00001 0.28523 0.09803 1.00000
  Cs3 Cs 0.99999 0.71477 0.90197 1.00000
  K1 K 0.00004 0.30973 0.43287 1.00000
  K2 K 0.99996 0.69027 0.56713 1.00000
  K3 K 0.00004 0.78751 0.27384 1.00000
  K4 K 0.99996 0.21249 0.72616 1.00000
  K5 K 0.49996 0.95809 0.64489 1.00000
  K6 K 0.49998 0.47349 0.75407 1.00000
  K7 K 0.50002 0.52651 0.24593 1.00000
  K8 K 0.50004 0.04191 0.35511 1.00000
  Tl1 Tl 0.49995 0.66105 0.47372 1.00000
  Tl2 Tl 0.50005 0.33895 0.52628 1.00000
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