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K3Tl8Bi3

Alexandria ALEX

Alex-ID: agm003376777 · Space group: Immm (#71)

Basic Information

Formula
K3Tl8Bi3
Alex-ID
agm003376777
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
492.09
ų
Cell a
5.3241
Å
Cell b
10.0196
Å
Cell c
10.0196
Å
α angle
78.58
°
β angle
74.59
°
γ angle
74.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl8Bi3
K
3.00 · 21.4%
Tl
8.00 · 57.1%
Bi
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.1152
eV/atom
Corrected total energy
-35.4925
eV
Raw total energy
-35.4925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
6.4268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

KTl2Bi Tl

Computed at

2022-02-09 00:04:56.032835

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: agm003376777).

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 agm003376777
data_agm003376777
_cell_length_a     5.32413
_cell_length_b     10.01960
_cell_length_c     10.01960
_cell_angle_alpha  78.58463
_cell_angle_beta   74.59230
_cell_angle_gamma  74.59230
_cell_volume       492.08762
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.79814 0.20186 0.20186 1.00000
  K3 K 0.20186 0.79814 0.79814 1.00000
  Tl1 Tl 0.64522 0.07385 0.63570 1.00000
  Tl2 Tl 0.35478 0.92615 0.36430 1.00000
  Tl3 Tl 0.64522 0.63570 0.07385 1.00000
  Tl4 Tl 0.35478 0.36430 0.92615 1.00000
  Tl5 Tl 0.85714 0.77104 0.51468 1.00000
  Tl6 Tl 0.14286 0.22896 0.48532 1.00000
  Tl7 Tl 0.85714 0.51468 0.77104 1.00000
  Tl8 Tl 0.14286 0.48532 0.22896 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.82448 0.17552 1.00000
  Bi3 Bi 0.00000 0.17552 0.82448 1.00000
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