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K12Rb7Tl

Alexandria ALEX

Alex-ID: agm005777754 · Space group: R-3m (#166)

Basic Information

Formula
K12Rb7Tl
Alex-ID
agm005777754
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,556.97
ų
Cell a
8.3272
Å
Cell b
14.9534
Å
Cell c
14.9534
Å
α angle
116.64
°
β angle
100.70
°
γ angle
100.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Rb7Tl
K
12.00 · 60.0%
Rb
7.00 · 35.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-21.2750
eV
Raw total energy
-21.2750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

K10Tl7 K Rb

Computed at

2023-07-15 21:46:31.231648

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: agm005777754).

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 agm005777754
data_agm005777754
_cell_length_a     8.32715
_cell_length_b     14.95344
_cell_length_c     14.95344
_cell_angle_alpha  116.63568
_cell_angle_beta   100.69751
_cell_angle_gamma  100.69751
_cell_volume       1556.97410
_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 0.09210 0.59186 0.18398 1.00000
  K2 K 0.09188 0.18398 0.59212 1.00000
  K3 K 0.55768 0.64160 0.00033 1.00000
  K4 K 0.44265 0.00033 0.35873 1.00000
  K5 K 0.49976 0.40788 0.59186 1.00000
  K6 K 0.08392 0.64127 0.64160 1.00000
  K7 K 0.91608 0.35873 0.35840 1.00000
  K8 K 0.50024 0.59212 0.40814 1.00000
  K9 K 0.55735 0.99967 0.64127 1.00000
  K10 K 0.44232 0.35840 0.99967 1.00000
  K11 K 0.90812 0.81602 0.40788 1.00000
  K12 K 0.90790 0.40814 0.81602 1.00000
  Rb1 Rb 0.10464 0.76492 0.00028 1.00000
  Rb2 Rb 0.89564 0.00028 0.23536 1.00000
  Rb3 Rb 0.66027 0.76464 0.76492 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.33973 0.23536 0.23508 1.00000
  Rb6 Rb 0.10436 0.99972 0.76464 1.00000
  Rb7 Rb 0.89536 0.23508 0.99972 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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