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K5Tl3

Alexandria ALEX

Alex-ID: agm100976159 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K5Tl3
Alex-ID
agm100976159
Elements
2
Sites
16
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
794.55
ų
Cell a
6.9912
Å
Cell b
6.9912
Å
Cell c
18.0389
Å
α angle
89.97
°
β angle
90.03
°
γ angle
115.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Tl3
K
10.00 · 62.5%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-25.4046
eV
Raw total energy
-25.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0906
eV
DOS at Fermi level
10.8099
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_1892_spg9

Decomposition

K10Tl7 K

Computed at

2025-04-06 18:12:17

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: agm100976159).

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 agm100976159
data_agm100976159
_cell_length_a     6.99116
_cell_length_b     6.99116
_cell_length_c     18.03889
_cell_angle_alpha  89.97221
_cell_angle_beta   90.02779
_cell_angle_gamma  115.68624
_cell_volume       794.54787
_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 0.18285 0.81715 0.97997 1.00000
  K2 K 0.81554 0.18446 0.48025 1.00000
  K3 K 0.52067 0.47933 0.03153 1.00000
  K4 K 0.47733 0.52267 0.53144 1.00000
  K5 K 0.16100 0.83900 0.65543 1.00000
  K6 K 0.18253 0.32529 0.79014 1.00000
  K7 K 0.67471 0.81747 0.79014 1.00000
  K8 K 0.83736 0.16264 0.15564 1.00000
  K9 K 0.81569 0.67640 0.29013 1.00000
  K10 K 0.32360 0.18431 0.29013 1.00000
  Tl1 Tl 0.31949 0.68051 0.35345 1.00000
  Tl2 Tl 0.67910 0.32090 0.85384 1.00000
  Tl3 Tl 0.68334 0.31666 0.68502 1.00000
  Tl4 Tl 0.31405 0.68595 0.18470 1.00000
  Tl5 Tl 0.86290 0.13710 0.96531 1.00000
  Tl6 Tl 0.13603 0.86397 0.46502 1.00000
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