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ThS2ClO8

Alexandria ALEX

Alex-ID: agm004884801 · Space group: C2/m (#12)

Basic Information

Formula
ThS2ClO8
Alex-ID
agm004884801
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.96
ų
Cell a
6.1339
Å
Cell b
6.1339
Å
Cell c
5.8199
Å
α angle
89.54
°
β angle
89.54
°
γ angle
61.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThS2ClO8
Th
1.00 · 8.3%
S
2.00 · 16.7%
Cl
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-2.3820
eV/atom
Corrected total energy
-85.1805
eV
Raw total energy
-78.2353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9812
Total magnetisation
1.1149
μB

Additional Information

Prototype ID

ABC2D8_759_spg164

Decomposition

S(ClO)2 ThCl4 Th(SO4)2 Cl6O

Computed at

2023-01-09 05:26:56.340530

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: agm004884801).

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 agm004884801
data_agm004884801
_cell_length_a     6.13391
_cell_length_b     6.13391
_cell_length_c     5.81988
_cell_angle_alpha  89.54321
_cell_angle_beta   89.54321
_cell_angle_gamma  61.79056
_cell_volume       192.95532
_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
  S1 S 0.66323 0.66323 0.24966 1.00000
  S2 S 0.33677 0.33677 0.75034 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  O1 O 0.59888 0.21802 0.83442 1.00000
  O2 O 0.78904 0.78904 0.12660 1.00000
  O3 O 0.67447 0.67447 0.49549 1.00000
  O4 O 0.32553 0.32553 0.50451 1.00000
  O5 O 0.21096 0.21096 0.87340 1.00000
  O6 O 0.21802 0.59888 0.83442 1.00000
  O7 O 0.78198 0.40112 0.16558 1.00000
  O8 O 0.40112 0.78198 0.16558 1.00000
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