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K2TlIn

Alexandria ALEX

Alex-ID: agm003625751 · Space group: R3m (#160)

Basic Information

Formula
K2TlIn
Alex-ID
agm003625751
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
154.79
ų
Cell a
5.3711
Å
Cell b
5.3706
Å
Cell c
6.9293
Å
α angle
67.19
°
β angle
67.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlIn
K
2.00 · 50.0%
Tl
1.00 · 25.0%
In
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.0797
eV/atom
Corrected total energy
-7.6589
eV
Raw total energy
-7.6589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
0.8546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9_spg160

Decomposition

K8Tl11 K10Tl7 K8In11

Computed at

2022-04-14 14:01:28.244354

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: agm003625751).

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 agm003625751
data_agm003625751
_cell_length_a     5.37110
_cell_length_b     5.37062
_cell_length_c     6.92927
_cell_angle_alpha  67.19015
_cell_angle_beta   67.19688
_cell_angle_gamma  59.99706
_cell_volume       154.79201
_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 0.91083 0.67368 0.50467 1.00000
  K2 K 0.69464 0.45746 0.15327 1.00000
  Tl1 Tl 0.46405 0.22702 0.84489 1.00000
  In1 In 0.14080 0.90382 0.81458 1.00000
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