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Th(SeCl2)6

Alexandria ALEX

Alex-ID: agm006111371 · Space group: R-3 (#148)

Basic Information

Formula
Th(SeCl2)6
Alex-ID
agm006111371
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
704.70
ų
Cell a
9.4430
Å
Cell b
9.4430
Å
Cell c
9.4430
Å
α angle
68.72
°
β angle
68.72
°
γ angle
68.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(SeCl2)6
Th
1.00 · 5.3%
Se
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-1.0033
eV/atom
Corrected total energy
-62.4754
eV
Raw total energy
-62.4754
eV

Electronic Structure

Indirect band gap
1.3522
eV
Direct band gap
1.4093
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_162_spg148

Decomposition

Th(Se2Cl3)2 SeCl4 Se

Computed at

2023-08-25 16:55:07.267105

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: agm006111371).

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 agm006111371
data_agm006111371
_cell_length_a     9.44297
_cell_length_b     9.44296
_cell_length_c     9.44297
_cell_angle_alpha  68.71804
_cell_angle_beta   68.71804
_cell_angle_gamma  68.71806
_cell_volume       704.69807
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.22776 0.29226 0.49022 1.00000
  Se2 Se 0.70774 0.50978 0.77224 1.00000
  Se3 Se 0.50978 0.77224 0.70774 1.00000
  Se4 Se 0.77224 0.70774 0.50978 1.00000
  Se5 Se 0.29226 0.49022 0.22776 1.00000
  Se6 Se 0.49022 0.22776 0.29226 1.00000
  Cl1 Cl 0.53432 0.00183 0.70193 1.00000
  Cl2 Cl 0.00183 0.70193 0.53432 1.00000
  Cl3 Cl 0.70193 0.53432 0.00183 1.00000
  Cl4 Cl 0.46568 0.99817 0.29807 1.00000
  Cl5 Cl 0.99817 0.29807 0.46568 1.00000
  Cl6 Cl 0.29807 0.46568 0.99817 1.00000
  Cl7 Cl 0.16231 0.88276 0.74652 1.00000
  Cl8 Cl 0.25348 0.83769 0.11724 1.00000
  Cl9 Cl 0.11724 0.25348 0.83769 1.00000
  Cl10 Cl 0.83769 0.11724 0.25348 1.00000
  Cl11 Cl 0.74652 0.16231 0.88276 1.00000
  Cl12 Cl 0.88276 0.74652 0.16231 1.00000
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