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KTl8

Alexandria ALEX

Alex-ID: agm003268366 · Space group: I4/mmm (#139)

Basic Information

Formula
KTl8
Alex-ID
agm003268366
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
282.59
ų
Cell a
8.0501
Å
Cell b
8.0501
Å
Cell c
8.0501
Å
α angle
95.06
°
β angle
95.06
°
γ angle
145.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl8
K
1.00 · 11.1%
Tl
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.0217
eV/atom
Corrected total energy
-20.2276
eV
Raw total energy
-20.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

K6Tl17 Tl

Computed at

2021-12-03 13:15:13.800783

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: agm003268366).

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 agm003268366
data_agm003268366
_cell_length_a     8.05009
_cell_length_b     8.05009
_cell_length_c     8.05009
_cell_angle_alpha  95.06265
_cell_angle_beta   95.06265
_cell_angle_gamma  145.43772
_cell_volume       282.58877
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.32651 0.67349 0.00000 1.00000
  Tl2 Tl 0.67349 0.32651 0.00000 1.00000
  Tl3 Tl 1.00000 0.33974 0.33974 1.00000
  Tl4 Tl 0.67349 0.67349 0.34699 1.00000
  Tl5 Tl 0.33974 1.00000 0.33974 1.00000
  Tl6 Tl 0.32651 0.32651 0.65301 1.00000
  Tl7 Tl 0.00000 0.66026 0.66026 1.00000
  Tl8 Tl 0.66026 0.00000 0.66026 1.00000
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