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K4Rb8Tl

Alexandria ALEX

Alex-ID: agm097922693 · Space group: C2 (#5)

Basic Information

Formula
K4Rb8Tl
Alex-ID
agm097922693
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,014.70
ų
Cell a
15.4481
Å
Cell b
15.4481
Å
Cell c
4.8150
Å
α angle
91.48
°
β angle
88.52
°
γ angle
117.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb8Tl
K
4.00 · 30.8%
Rb
8.00 · 61.5%
Tl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-14.3342
eV
Raw total energy
-14.3342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4905
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

K10Tl7 K Rb

Computed at

2025-06-16 06:21:05

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: agm097922693).

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 agm097922693
data_agm097922693
_cell_length_a     15.44811
_cell_length_b     15.44811
_cell_length_c     4.81498
_cell_angle_alpha  91.48498
_cell_angle_beta   88.51502
_cell_angle_gamma  117.93662
_cell_volume       1014.69762
_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 0.05299 0.05299 0.50000 1.00000
  K2 K 0.01408 0.49638 0.46949 1.00000
  K3 K 0.49400 0.49400 0.50000 1.00000
  K4 K 0.49638 0.01408 0.53051 1.00000
  Rb1 Rb 0.13180 0.83845 0.94928 1.00000
  Rb2 Rb 0.18237 0.35731 0.92542 1.00000
  Rb3 Rb 0.69619 0.34404 0.94541 1.00000
  Rb4 Rb 0.66841 0.83519 0.52229 1.00000
  Rb5 Rb 0.35731 0.18237 0.07458 1.00000
  Rb6 Rb 0.34404 0.69619 0.05459 1.00000
  Rb7 Rb 0.83519 0.66841 0.47771 1.00000
  Rb8 Rb 0.83845 0.13180 0.05072 1.00000
  Tl1 Tl 0.88408 0.88408 0.00000 1.00000
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