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KRb3(TlCl3)2

Alexandria ALEX

Alex-ID: agm026569412 · Space group: C2/m (#12)

Basic Information

Formula
KRb3(TlCl3)2
Alex-ID
agm026569412
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.68
ų
Cell a
10.3972
Å
Cell b
10.3972
Å
Cell c
9.3008
Å
α angle
77.27
°
β angle
77.27
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb3(TlCl3)2
K
1.00 · 8.3%
Rb
3.00 · 25.0%
Tl
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.9328
eV/atom
Corrected total energy
-39.4537
eV
Raw total energy
-39.4537
eV

Electronic Structure

Indirect band gap
4.0217
eV
Direct band gap
4.0502
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Rb3TlCl4 RbTlCl2 K3TlCl4

Computed at

2024-11-09 15:41:16.889266

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: agm026569412).

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 agm026569412
data_agm026569412
_cell_length_a     10.39718
_cell_length_b     10.39718
_cell_length_c     9.30076
_cell_angle_alpha  77.27175
_cell_angle_beta   77.27175
_cell_angle_gamma  25.89181
_cell_volume       427.67526
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.16760 0.16760 0.16741 1.00000
  Rb3 Rb 0.83240 0.83240 0.83259 1.00000
  Tl1 Tl 0.16565 0.16565 0.66824 1.00000
  Tl2 Tl 0.83435 0.83435 0.33176 1.00000
  Cl1 Cl 0.66335 0.66335 0.91605 1.00000
  Cl2 Cl 0.33276 0.33276 0.58057 1.00000
  Cl3 Cl 0.33665 0.33665 0.08395 1.00000
  Cl4 Cl 0.99896 0.99896 0.24209 1.00000
  Cl5 Cl 0.00104 0.00104 0.75791 1.00000
  Cl6 Cl 0.66724 0.66724 0.41943 1.00000
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