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K2RbTl8

Alexandria ALEX

Alex-ID: agm005986648 · Space group: C2/m (#12)

Basic Information

Formula
K2RbTl8
Alex-ID
agm005986648
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.39
ų
Cell a
6.4229
Å
Cell b
6.8695
Å
Cell c
10.5919
Å
α angle
113.14
°
β angle
112.13
°
γ angle
76.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbTl8
K
2.00 · 18.2%
Rb
1.00 · 9.1%
Tl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-22.5921
eV
Raw total energy
-22.5921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1306_spg12

Decomposition

Rb5Tl9 K6Tl17 RbTl3

Computed at

2023-10-20 13:20:48

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: agm005986648).

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 agm005986648
data_agm005986648
_cell_length_a     6.42294
_cell_length_b     6.86953
_cell_length_c     10.59193
_cell_angle_alpha  113.14027
_cell_angle_beta   112.12786
_cell_angle_gamma  76.90474
_cell_volume       396.39496
_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 0.67638 0.67638 0.35277 1.00000
  K2 K 0.32362 0.32362 0.64723 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.18733 0.35361 0.26577 1.00000
  Tl2 Tl 0.92156 0.08784 0.73423 1.00000
  Tl3 Tl 0.77205 0.44495 1.00000 1.00000
  Tl4 Tl 0.71978 0.21978 0.43957 1.00000
  Tl5 Tl 0.28022 0.78022 0.56043 1.00000
  Tl6 Tl 0.22795 0.55505 0.00000 1.00000
  Tl7 Tl 0.07844 0.91216 0.26577 1.00000
  Tl8 Tl 0.81267 0.64639 0.73423 1.00000
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