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K7Rb12Tl

Alexandria ALEX

Alex-ID: agm005777748 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K7Rb12Tl
Alex-ID
agm005777748
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,641.85
ų
Cell a
8.4702
Å
Cell b
15.2249
Å
Cell c
15.2249
Å
α angle
116.64
°
β angle
100.69
°
γ angle
100.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Rb12Tl
K
7.00 · 35.0%
Rb
12.00 · 60.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-21.1495
eV
Raw total energy
-21.1495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

K10Tl7 K Rb

Computed at

2023-07-15 22:01:33.892291

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: agm005777748).

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 agm005777748
data_agm005777748
_cell_length_a     8.47019
_cell_length_b     15.22487
_cell_length_c     15.22487
_cell_angle_alpha  116.64201
_cell_angle_beta   100.68717
_cell_angle_gamma  100.68714
_cell_volume       1641.84610
_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 0.09570 0.77790 0.00023 1.00000
  K2 K 0.90452 0.00023 0.22232 1.00000
  K3 K 0.68220 0.77768 0.77790 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  K5 K 0.31780 0.22232 0.22210 1.00000
  K6 K 0.09548 0.99977 0.77768 1.00000
  K7 K 0.90430 0.22210 0.99977 1.00000
  Rb1 Rb 0.08951 0.58927 0.17879 1.00000
  Rb2 Rb 0.08928 0.17879 0.58953 1.00000
  Rb3 Rb 0.54771 0.65420 0.00020 1.00000
  Rb4 Rb 0.45250 0.00020 0.34600 1.00000
  Rb5 Rb 0.49976 0.41047 0.58927 1.00000
  Rb6 Rb 0.10649 0.65400 0.65420 1.00000
  Rb7 Rb 0.89351 0.34600 0.34580 1.00000
  Rb8 Rb 0.50024 0.58953 0.41073 1.00000
  Rb9 Rb 0.54750 0.99980 0.65400 1.00000
  Rb10 Rb 0.45229 0.34580 0.99980 1.00000
  Rb11 Rb 0.91072 0.82121 0.41047 1.00000
  Rb12 Rb 0.91049 0.41073 0.82121 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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