Navigation

HEAS Data Platform · Materials Science Database

K5Tl5In2

Alexandria ALEX

Alex-ID: agm005653542 · Space group: C2/m (#12)

Basic Information

Formula
K5Tl5In2
Alex-ID
agm005653542
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.44
ų
Cell a
5.5352
Å
Cell b
9.6367
Å
Cell c
9.6398
Å
α angle
69.96
°
β angle
73.32
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Tl5In2
K
5.00 · 41.7%
Tl
5.00 · 41.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.0692
eV/atom
Corrected total energy
-23.7116
eV
Raw total energy
-23.7116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
6.7711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

K8Tl11 K17In41 K8In11

Computed at

2023-06-19 02:55:10.942108

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: agm005653542).

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 agm005653542
data_agm005653542
_cell_length_a     5.53525
_cell_length_b     9.63666
_cell_length_c     9.63979
_cell_angle_alpha  69.96409
_cell_angle_beta   73.31540
_cell_angle_gamma  73.30985
_cell_volume       452.43908
_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 0.35537 0.33506 0.95419 1.00000
  K3 K 0.35234 0.95748 0.33784 1.00000
  K4 K 0.64766 0.04252 0.66216 1.00000
  K5 K 0.64463 0.66494 0.04581 1.00000
  Tl1 Tl 0.99789 0.70466 0.29956 1.00000
  Tl2 Tl 0.23734 0.76070 0.76461 1.00000
  Tl3 Tl 0.76266 0.23930 0.23539 1.00000
  Tl4 Tl 0.00211 0.29534 0.70044 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.84490 0.65187 0.65833 1.00000
  In2 In 0.15510 0.34813 0.34167 1.00000
Get direct link