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K2Th(ICl2)2

Alexandria ALEX

Alex-ID: agm024704079 · Space group: C2/m (#12)

Basic Information

Formula
K2Th(ICl2)2
Alex-ID
agm024704079
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.63
ų
Cell a
7.9640
Å
Cell b
7.9640
Å
Cell c
8.3686
Å
α angle
66.25
°
β angle
113.75
°
γ angle
123.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Th(ICl2)2
K
2.00 · 22.2%
Th
1.00 · 11.1%
I
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-2.1252
eV/atom
Corrected total energy
-36.8692
eV
Raw total energy
-36.8692
eV

Electronic Structure

Indirect band gap
3.5423
eV
Direct band gap
3.5532
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_480_spg12

Decomposition

K2ThCl6 K2ThI6

Computed at

2025-02-07 00:26:03

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: agm024704079).

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 agm024704079
data_agm024704079
_cell_length_a     7.96400
_cell_length_b     7.96400
_cell_length_c     8.36863
_cell_angle_alpha  66.24923
_cell_angle_beta   113.75077
_cell_angle_gamma  123.00571
_cell_volume       395.62826
_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 0.25382 0.74618 0.30377 1.00000
  K2 K 0.74618 0.25382 0.69623 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  I1 I 0.78289 0.21711 0.15018 1.00000
  I2 I 0.21711 0.78289 0.84982 1.00000
  Cl1 Cl 0.32928 0.16295 0.36997 1.00000
  Cl2 Cl 0.16295 0.32928 0.63003 1.00000
  Cl3 Cl 0.67072 0.83705 0.63003 1.00000
  Cl4 Cl 0.83705 0.67072 0.36997 1.00000
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