Navigation

HEAS Data Platform · Materials Science Database

K5Rb2Tl

Alexandria ALEX

Alex-ID: agm006020102 · Space group: I4mm (#107)

Basic Information

Formula
K5Rb2Tl
Alex-ID
agm006020102
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
622.57
ų
Cell a
8.5190
Å
Cell b
8.5191
Å
Cell c
10.4857
Å
α angle
66.00
°
β angle
66.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb2Tl
K
5.00 · 62.5%
Rb
2.00 · 25.0%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-9.3583
eV
Raw total energy
-9.3583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0877
eV
DOS at Fermi level
4.7614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_424_spg107

Decomposition

K10Tl7 K Rb

Computed at

2023-08-26 06:40:35

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: agm006020102).

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 agm006020102
data_agm006020102
_cell_length_a     8.51902
_cell_length_b     8.51906
_cell_length_c     10.48569
_cell_angle_alpha  66.00361
_cell_angle_beta   66.00721
_cell_angle_gamma  89.99654
_cell_volume       622.56676
_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 0.73673 0.73674 0.03928 1.00000
  K2 K 0.73657 0.22381 0.03943 1.00000
  K3 K 0.22379 0.73658 0.03944 1.00000
  K4 K 0.22372 0.22373 0.03964 1.00000
  K5 K 0.30242 0.30239 0.39526 1.00000
  Rb1 Rb 0.19780 0.69762 0.60457 1.00000
  Rb2 Rb 0.69766 0.19780 0.60457 1.00000
  Tl1 Tl 0.10431 0.10434 0.79181 1.00000
Get direct link