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K2Tl3Bi2

Alexandria ALEX

Alex-ID: agm008770862 · Space group: C2/m (#12)

Basic Information

Formula
K2Tl3Bi2
Alex-ID
agm008770862
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.04
ų
Cell a
6.7854
Å
Cell b
6.7854
Å
Cell c
6.9700
Å
α angle
86.83
°
β angle
86.83
°
γ angle
52.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl3Bi2
K
2.00 · 28.6%
Tl
3.00 · 42.9%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-18.2887
eV
Raw total energy
-18.2887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

K3Tl3Bi2 KTl2Bi KBi2

Computed at

2024-06-04 09:11:51.244574

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: agm008770862).

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 agm008770862
data_agm008770862
_cell_length_a     6.78544
_cell_length_b     6.78544
_cell_length_c     6.96996
_cell_angle_alpha  86.82759
_cell_angle_beta   86.82759
_cell_angle_gamma  52.77445
_cell_volume       255.04209
_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 0.15306 0.15306 0.45871 1.00000
  K2 K 0.84694 0.84694 0.54129 1.00000
  Tl1 Tl 0.28803 0.28803 0.95916 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.71197 0.71197 0.04084 1.00000
  Bi1 Bi 0.51793 0.51793 0.72951 1.00000
  Bi2 Bi 0.48207 0.48207 0.27049 1.00000
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