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K3Tl5

Alexandria ALEX

Alex-ID: agm101040441 · Space group: P6_3/mmc (#194)

Basic Information

Formula
K3Tl5
Alex-ID
agm101040441
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
599.87
ų
Cell a
6.5368
Å
Cell b
6.5368
Å
Cell c
16.2102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl5
K
6.00 · 37.5%
Tl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.0703
eV/atom
Corrected total energy
-31.4013
eV
Raw total energy
-31.4013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
12.7828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_83_spg194

Decomposition

KTl2 K8Tl11

Computed at

2025-04-06 13:32:35

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: agm101040441).

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 agm101040441
data_agm101040441
_cell_length_a     6.53684
_cell_length_b     6.53684
_cell_length_c     16.21019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       599.86582
_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 0.66667 0.33333 0.37004 1.00000
  K2 K 0.33333 0.66667 0.87004 1.00000
  K3 K 0.33333 0.66667 0.62996 1.00000
  K4 K 0.66667 0.33333 0.12996 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  K6 K 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.91577 1.00000
  Tl2 Tl 0.33333 0.66667 0.41577 1.00000
  Tl3 Tl 0.33333 0.66667 0.08423 1.00000
  Tl4 Tl 0.66667 0.33333 0.58423 1.00000
  Tl5 Tl 0.83741 0.16259 0.75000 1.00000
  Tl6 Tl 0.32519 0.16259 0.75000 1.00000
  Tl7 Tl 0.83741 0.67481 0.75000 1.00000
  Tl8 Tl 0.16259 0.83741 0.25000 1.00000
  Tl9 Tl 0.67481 0.83741 0.25000 1.00000
  Tl10 Tl 0.16259 0.32519 0.25000 1.00000
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