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K(Li2Tl)2

Alexandria ALEX

Alex-ID: agm096526319 · Space group: P1 (#1)

Basic Information

Formula
K(Li2Tl)2
Alex-ID
agm096526319
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.49
ų
Cell a
3.9628
Å
Cell b
6.8926
Å
Cell c
6.7435
Å
α angle
102.97
°
β angle
89.83
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Li2Tl)2
K
1.00 · 14.3%
Li
4.00 · 57.1%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
-0.0724
eV/atom
Corrected total energy
-13.9965
eV
Raw total energy
-13.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_796_spg10

Decomposition

Li5Tl2 K10Tl7 K

Computed at

2025-04-10 21:24:42

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: agm096526319).

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 agm096526319
data_agm096526319
_cell_length_a     3.96278
_cell_length_b     6.89261
_cell_length_c     6.74346
_cell_angle_alpha  102.97350
_cell_angle_beta   89.82618
_cell_angle_gamma  89.84579
_cell_volume       179.48631
_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 0.97128 0.78945 0.06299 1.00000
  Li1 Li 0.50388 0.32674 0.22872 1.00000
  Li2 Li 0.00566 0.62244 0.51773 1.00000
  Li3 Li 0.00556 0.16847 0.46515 1.00000
  Li4 Li 0.50393 0.41256 0.70177 1.00000
  Tl1 Tl 0.00591 0.25163 0.92105 1.00000
  Tl2 Tl 0.50379 0.92870 0.60260 1.00000
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