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K2ThI6

Alexandria ALEX

Alex-ID: agm005584489 · Space group: P2_1/c (#14)

Basic Information

Formula
K2ThI6
Alex-ID
agm005584489
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
887.06
ų
Cell a
8.3282
Å
Cell b
9.0449
Å
Cell c
11.7957
Å
α angle
90.00
°
β angle
93.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ThI6
K
4.00 · 22.2%
Th
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3674
eV/atom
Corrected total energy
-62.4682
eV
Raw total energy
-62.4682
eV

Electronic Structure

Indirect band gap
3.1997
eV
Direct band gap
3.2006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_807_spg14

Decomposition

K2ThI6

Computed at

2023-07-08 07:50:38.918234

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: agm005584489).

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 agm005584489
data_agm005584489
_cell_length_a     8.32824
_cell_length_b     9.04489
_cell_length_c     11.79573
_cell_angle_alpha  90.00000
_cell_angle_beta   93.31604
_cell_angle_gamma  90.00000
_cell_volume       887.06161
_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 0.96167 0.40128 0.76176 1.00000
  K2 K 0.53833 0.90128 0.73824 1.00000
  K3 K 0.46167 0.09872 0.26176 1.00000
  K4 K 0.03833 0.59872 0.23824 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  I1 I 0.87214 0.96751 0.25128 1.00000
  I2 I 0.83180 0.70858 0.55940 1.00000
  I3 I 0.80194 0.67893 0.94377 1.00000
  I4 I 0.69806 0.17893 0.55623 1.00000
  I5 I 0.66820 0.20858 0.94060 1.00000
  I6 I 0.62786 0.46751 0.24872 1.00000
  I7 I 0.12786 0.03249 0.74872 1.00000
  I8 I 0.16820 0.29142 0.44060 1.00000
  I9 I 0.19806 0.32107 0.05623 1.00000
  I10 I 0.30194 0.82107 0.44377 1.00000
  I11 I 0.33180 0.79142 0.05940 1.00000
  I12 I 0.37214 0.53249 0.75128 1.00000
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