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K3(Rb4Tl)2

Alexandria ALEX

Alex-ID: agm005644403 · Space group: P2/m (#10)

Basic Information

Formula
K3(Rb4Tl)2
Alex-ID
agm005644403
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
899.53
ų
Cell a
6.9208
Å
Cell b
9.7497
Å
Cell c
13.5558
Å
α angle
79.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Rb4Tl)2
K
3.00 · 23.1%
Rb
8.00 · 61.5%
Tl
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-15.7954
eV
Raw total energy
-15.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_223_spg10

Decomposition

K10Tl7 K Rb

Computed at

2023-06-15 21:39:11.721912

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: agm005644403).

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 agm005644403
data_agm005644403
_cell_length_a     6.92077
_cell_length_b     9.74974
_cell_length_c     13.55580
_cell_angle_alpha  79.55343
_cell_angle_beta   89.99936
_cell_angle_gamma  89.99952
_cell_volume       899.52638
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 1.00000 0.26566 0.06778 1.00000
  K3 K 0.00000 0.73434 0.93222 1.00000
  Rb1 Rb 0.99999 0.33580 0.41133 1.00000
  Rb2 Rb 0.00001 0.66420 0.58867 1.00000
  Rb3 Rb 1.00000 0.80588 0.26730 1.00000
  Rb4 Rb 0.00000 0.19412 0.73270 1.00000
  Rb5 Rb 0.50001 0.94041 0.65852 1.00000
  Rb6 Rb 0.50000 0.46522 0.81694 1.00000
  Rb7 Rb 0.50000 0.53478 0.18306 1.00000
  Rb8 Rb 0.49999 0.05959 0.34148 1.00000
  Tl1 Tl 0.50001 0.64947 0.44608 1.00000
  Tl2 Tl 0.49999 0.35053 0.55392 1.00000
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