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K2TlBi2

Alexandria ALEX

Alex-ID: agm002985605 · Space group: P4/mbm (#127)

Basic Information

Formula
K2TlBi2
Alex-ID
agm002985605
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
399.57
ų
Cell a
8.3594
Å
Cell b
8.3594
Å
Cell c
5.7180
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlBi2
K
4.00 · 40.0%
Tl
2.00 · 20.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-27.3801
eV
Raw total energy
-27.3801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

K3Tl3Bi2 KBi2 KBi

Computed at

2017-01-12 22:46:21

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: agm002985605).

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 agm002985605
data_agm002985605
_cell_length_a     8.35944
_cell_length_b     8.35944
_cell_length_c     5.71800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.57463
_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 0.16856 0.66856 0.50000 1.00000
  K2 K 0.66856 0.83144 0.50000 1.00000
  K3 K 0.83144 0.33144 0.50000 1.00000
  K4 K 0.33144 0.16856 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.37009 0.87009 0.00000 1.00000
  Bi2 Bi 0.87009 0.62991 0.00000 1.00000
  Bi3 Bi 0.62991 0.12991 0.00000 1.00000
  Bi4 Bi 0.12991 0.37009 0.00000 1.00000
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