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CsK2TlF6

Alexandria ALEX

Alex-ID: agm058636652 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CsK2TlF6
Alex-ID
agm058636652
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
430.82
ų
Cell a
6.5256
Å
Cell b
7.0056
Å
Cell c
11.3680
Å
α angle
90.00
°
β angle
124.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2TlF6
Cs
2.00 · 10.0%
K
4.00 · 20.0%
Tl
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-2.7309
eV/atom
Corrected total energy
-82.5197
eV
Raw total energy
-82.5197
eV

Electronic Structure

Indirect band gap
3.7269
eV
Direct band gap
3.8161
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0139
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

K3TlF6 Cs2KTlF6

Computed at

2024-12-31 04:16:54

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: agm058636652).

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 agm058636652
data_agm058636652
_cell_length_a     6.52557
_cell_length_b     7.00559
_cell_length_c     11.36802
_cell_angle_alpha  90.00000
_cell_angle_beta   124.00484
_cell_angle_gamma  90.00000
_cell_volume       430.82168
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  K1 K 0.71920 0.53100 0.22391 1.00000
  K2 K 0.71920 0.96900 0.72391 1.00000
  K3 K 0.28080 0.46900 0.77609 1.00000
  K4 K 0.28080 0.03100 0.27609 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  F1 F 0.68432 0.85114 0.47806 1.00000
  F2 F 0.68432 0.64886 0.97806 1.00000
  F3 F 0.31568 0.14886 0.52194 1.00000
  F4 F 0.31568 0.35114 0.02194 1.00000
  F5 F 0.26128 0.73951 0.11549 1.00000
  F6 F 0.26128 0.76049 0.61549 1.00000
  F7 F 0.73872 0.26049 0.88451 1.00000
  F8 F 0.73872 0.23951 0.38451 1.00000
  F9 F 0.92257 0.87819 0.29897 1.00000
  F10 F 0.92257 0.62181 0.79897 1.00000
  F11 F 0.07743 0.12181 0.70103 1.00000
  F12 F 0.07743 0.37819 0.20103 1.00000
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