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K4Rb3TlCl8

Alexandria ALEX

Alex-ID: agm045199952 · Space group: R-3m (#166)

Basic Information

Formula
K4Rb3TlCl8
Alex-ID
agm045199952
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
553.20
ų
Cell a
9.2229
Å
Cell b
9.2229
Å
Cell c
9.2229
Å
α angle
59.88
°
β angle
59.88
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb3TlCl8
K
4.00 · 25.0%
Rb
3.00 · 18.8%
Tl
1.00 · 6.3%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-2.1298
eV/atom
Corrected total energy
-53.7854
eV
Raw total energy
-53.7854
eV

Electronic Structure

Indirect band gap
4.5233
eV
Direct band gap
4.5597
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

K3TlCl4 RbCl KCl

Computed at

2024-10-03 14:51:53.225754

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: agm045199952).

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 agm045199952
data_agm045199952
_cell_length_a     9.22290
_cell_length_b     9.22290
_cell_length_c     9.22290
_cell_angle_alpha  59.87773
_cell_angle_beta   59.87773
_cell_angle_gamma  59.87773
_cell_volume       553.19818
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.75243 0.75243 0.25566 1.00000
  Cl2 Cl 0.75243 0.25566 0.75243 1.00000
  Cl3 Cl 0.74589 0.74589 0.74589 1.00000
  Cl4 Cl 0.25566 0.75243 0.75243 1.00000
  Cl5 Cl 0.74434 0.24757 0.24757 1.00000
  Cl6 Cl 0.25411 0.25411 0.25411 1.00000
  Cl7 Cl 0.24757 0.74434 0.24757 1.00000
  Cl8 Cl 0.24757 0.24757 0.74434 1.00000
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