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K2(TlIn2)3

Alexandria ALEX

Alex-ID: agm005609238 · Space group: Cmmm (#65)

Basic Information

Formula
K2(TlIn2)3
Alex-ID
agm005609238
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
392.90
ų
Cell a
4.5548
Å
Cell b
9.3504
Å
Cell c
9.3504
Å
α angle
99.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(TlIn2)3
K
2.00 · 18.2%
Tl
3.00 · 27.3%
In
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-25.4740
eV
Raw total energy
-25.4740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_219_spg65

Decomposition

Tl6In K6Tl17 KIn4

Computed at

2023-06-12 12:49:07.306957

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: agm005609238).

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 agm005609238
data_agm005609238
_cell_length_a     4.55484
_cell_length_b     9.35040
_cell_length_c     9.35040
_cell_angle_alpha  99.38448
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.90014
_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 0.00000 0.28846 0.71154 1.00000
  K2 K 0.00000 0.71154 0.28846 1.00000
  Tl1 Tl 0.00000 0.19638 0.19638 1.00000
  Tl2 Tl 0.00000 0.80362 0.80362 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.38306 0.38306 1.00000
  In2 In 0.50000 0.61694 0.61694 1.00000
  In3 In 0.50000 0.05982 0.36530 1.00000
  In4 In 0.50000 0.94018 0.63470 1.00000
  In5 In 0.50000 0.36530 0.05982 1.00000
  In6 In 0.50000 0.63470 0.94018 1.00000
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