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K8Rb2Tl

Alexandria ALEX

Alex-ID: agm005874574 · Space group: C2/m (#12)

Basic Information

Formula
K8Rb2Tl
Alex-ID
agm005874574
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
810.36
ų
Cell a
10.5080
Å
Cell b
9.3898
Å
Cell c
9.3898
Å
α angle
63.64
°
β angle
79.38
°
γ angle
79.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Rb2Tl
K
8.00 · 72.7%
Rb
2.00 · 18.2%
Tl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
0.0506
eV/atom
Corrected total energy
-12.5623
eV
Raw total energy
-12.5623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1792_spg12

Decomposition

K10Tl7 K Rb

Computed at

2023-10-20 19:51:40

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: agm005874574).

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 agm005874574
data_agm005874574
_cell_length_a     10.50795
_cell_length_b     9.38981
_cell_length_c     9.38981
_cell_angle_alpha  63.63732
_cell_angle_beta   79.37893
_cell_angle_gamma  79.37893
_cell_volume       810.35554
_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 0.97026 0.17631 0.57864 1.00000
  K2 K 0.02974 0.42136 0.82369 1.00000
  K3 K 0.71698 0.18735 0.18735 1.00000
  K4 K 0.28302 0.81265 0.81265 1.00000
  K5 K 0.97026 0.57864 0.17631 1.00000
  K6 K 0.02974 0.82369 0.42136 1.00000
  K7 K 0.36586 0.41271 0.41271 1.00000
  K8 K 0.63414 0.58729 0.58729 1.00000
  Rb1 Rb 0.31795 0.11131 0.11131 1.00000
  Rb2 Rb 0.68205 0.88869 0.88869 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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