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Cs2KTlI6

Alexandria ALEX

Alex-ID: agm004940211 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KTlI6
Alex-ID
agm004940211
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,022.91
ų
Cell a
8.7648
Å
Cell b
9.2290
Å
Cell c
12.6457
Å
α angle
90.00
°
β angle
89.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KTlI6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Tl
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-1.0043
eV/atom
Corrected total energy
-49.0497
eV
Raw total energy
-49.0497
eV

Electronic Structure

Indirect band gap
0.9329
eV
Direct band gap
0.9900
eV
DOS at Fermi level
-0.5096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

KTlI2 CsI3 CsI

Computed at

2022-07-24 01:56:25.544755

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: agm004940211).

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 agm004940211
data_agm004940211
_cell_length_a     8.76479
_cell_length_b     9.22898
_cell_length_c     12.64571
_cell_angle_alpha  90.00000
_cell_angle_beta   89.84735
_cell_angle_gamma  90.00000
_cell_volume       1022.90968
_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 0.02550 0.92388 0.24814 1.00000
  Cs2 Cs 0.52550 0.57612 0.74814 1.00000
  Cs3 Cs 0.97450 0.07612 0.75186 1.00000
  Cs4 Cs 0.47450 0.42388 0.25186 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  I1 I 0.28444 0.67936 0.04395 1.00000
  I2 I 0.78444 0.82064 0.54395 1.00000
  I3 I 0.71556 0.32064 0.95605 1.00000
  I4 I 0.21556 0.17936 0.45605 1.00000
  I5 I 0.32198 0.71996 0.45578 1.00000
  I6 I 0.82198 0.78004 0.95578 1.00000
  I7 I 0.67802 0.28004 0.54422 1.00000
  I8 I 0.17802 0.21996 0.04422 1.00000
  I9 I 0.91072 0.51524 0.23207 1.00000
  I10 I 0.41072 0.98476 0.73207 1.00000
  I11 I 0.08928 0.48476 0.76793 1.00000
  I12 I 0.58928 0.01524 0.26793 1.00000
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