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Th(S3Br)2

Alexandria ALEX

Alex-ID: agm005774820 · Space group: C2/m (#12)

Basic Information

Formula
Th(S3Br)2
Alex-ID
agm005774820
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.01
ų
Cell a
4.8073
Å
Cell b
8.2022
Å
Cell c
8.2615
Å
α angle
120.46
°
β angle
94.12
°
γ angle
93.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(S3Br)2
Th
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-1.0237
eV/atom
Corrected total energy
-44.7463
eV
Raw total energy
-40.7656
eV

Electronic Structure

Indirect band gap
0.0876
eV
Direct band gap
0.2517
eV
DOS at Fermi level
1.1089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3189_spg12

Decomposition

Th(SBr)2 ThBr4 ThS18

Computed at

2023-07-09 16:07:20.173048

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: agm005774820).

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 agm005774820
data_agm005774820
_cell_length_a     4.80729
_cell_length_b     8.20217
_cell_length_c     8.26150
_cell_angle_alpha  120.46116
_cell_angle_beta   94.12469
_cell_angle_gamma  93.86238
_cell_volume       278.01302
_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 0.06482 0.43523 0.20945 1.00000
  S2 S 0.93518 0.56477 0.79055 1.00000
  S3 S 0.68857 0.66548 0.66509 1.00000
  S4 S 0.06479 0.20582 0.43181 1.00000
  S5 S 0.93521 0.79418 0.56819 1.00000
  S6 S 0.31143 0.33452 0.33491 1.00000
  Br1 Br 0.50052 0.87022 0.12585 1.00000
  Br2 Br 0.49948 0.12978 0.87415 1.00000
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