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K2DyTlI6

Alexandria ALEX

Alex-ID: agm004963232 · Space group: R3 (#146)

Basic Information

Formula
K2DyTlI6
Alex-ID
agm004963232
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
486.17
ų
Cell a
8.6616
Å
Cell b
8.6597
Å
Cell c
9.0046
Å
α angle
61.23
°
β angle
61.22
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2DyTlI6
K
2.00 · 20.0%
Dy
1.00 · 10.0%
Tl
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.2813
eV/atom
Corrected total energy
-31.2879
eV
Raw total energy
-31.2879
eV

Electronic Structure

Indirect band gap
3.1283
eV
Direct band gap
3.2360
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

K3DyI6 KTlI2 DyI3

Computed at

2022-07-23 21:00:35.962457

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: agm004963232).

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 agm004963232
data_agm004963232
_cell_length_a     8.66160
_cell_length_b     8.65967
_cell_length_c     9.00455
_cell_angle_alpha  61.23040
_cell_angle_beta   61.21944
_cell_angle_gamma  59.98404
_cell_volume       486.17133
_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 0.52872 0.52855 0.41399 1.00000
  K2 K 0.01782 0.01792 0.94650 1.00000
  Dy1 Dy 0.32495 0.32494 0.02518 1.00000
  Tl1 Tl 0.81689 0.81686 0.54941 1.00000
  I1 I 0.56157 0.20708 0.24981 1.00000
  I2 I 0.20709 0.98139 0.24974 1.00000
  I3 I 0.98138 0.56169 0.24990 1.00000
  I4 I 0.43222 0.67604 0.77674 1.00000
  I5 I 0.67615 0.11479 0.77689 1.00000
  I6 I 0.11481 0.43234 0.77705 1.00000
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