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K4RbTl2

Alexandria ALEX

Alex-ID: agm006053124 · Space group: C2 (#5)

Basic Information

Formula
K4RbTl2
Alex-ID
agm006053124
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
803.69
ų
Cell a
9.7088
Å
Cell b
11.2649
Å
Cell c
11.2685
Å
α angle
49.78
°
β angle
68.36
°
γ angle
92.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4RbTl2
K
8.00 · 57.1%
Tl
4.00 · 28.6%
Rb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.0215
eV/atom
Corrected total energy
-20.5184
eV
Raw total energy
-20.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
10.4177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3411_spg5

Decomposition

K10Tl7 K Rb

Computed at

2023-10-20 01:28:07

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: agm006053124).

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 agm006053124
data_agm006053124
_cell_length_a     9.70881
_cell_length_b     11.26491
_cell_length_c     11.26853
_cell_angle_alpha  49.77817
_cell_angle_beta   68.35782
_cell_angle_gamma  92.40249
_cell_volume       803.69494
_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 0.39548 0.19896 0.51907 1.00000
  K2 K 0.12346 0.51862 0.29188 1.00000
  K3 K 0.60561 0.08486 0.19593 1.00000
  K4 K 0.88970 0.59970 0.99949 1.00000
  K5 K 0.11037 0.11121 0.28955 1.00000
  K6 K 0.87586 0.58599 0.60447 1.00000
  K7 K 0.71191 0.09162 0.73144 1.00000
  K8 K 0.28764 0.55657 0.62042 1.00000
  Tl1 Tl 0.46302 0.27793 0.85456 1.00000
  Tl2 Tl 0.53700 0.68246 0.18529 1.00000
  Tl3 Tl 0.31860 0.88926 0.16881 1.00000
  Tl4 Tl 0.68129 0.51259 0.42956 1.00000
  Rb1 Rb 0.49933 0.65803 0.84242 1.00000
  Rb2 Rb 0.00073 0.98221 0.01713 1.00000
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