Navigation

HEAS Data Platform · Materials Science Database

Th(SBr2)2

Alexandria ALEX

Alex-ID: agm005995583 · Space group: P-1 (#2)

Basic Information

Formula
Th(SBr2)2
Alex-ID
agm005995583
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.32
ų
Cell a
3.7224
Å
Cell b
10.1538
Å
Cell c
11.5459
Å
α angle
111.41
°
β angle
130.37
°
γ angle
56.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(SBr2)2
Th
1.00 · 14.3%
S
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-1.2089
eV/atom
Corrected total energy
-30.8309
eV
Raw total energy
-29.5040
eV

Electronic Structure

Indirect band gap
0.1742
eV
Direct band gap
0.7146
eV
DOS at Fermi level
1.2562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3422_spg2

Decomposition

ThBr4 ThS18 S8Br

Computed at

2023-10-16 06:52:57

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: agm005995583).

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 agm005995583
data_agm005995583
_cell_length_a     3.72244
_cell_length_b     10.15377
_cell_length_c     11.54593
_cell_angle_alpha  111.40651
_cell_angle_beta   130.36770
_cell_angle_gamma  56.52558
_cell_volume       277.32335
_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 0.28057 0.43886 0.48365 1.00000
  S2 S 0.71943 0.56114 0.51635 1.00000
  Br1 Br 0.11434 0.94355 0.26325 1.00000
  Br2 Br 0.88566 0.05645 0.73675 1.00000
  Br3 Br 0.79599 0.72597 0.94253 1.00000
  Br4 Br 0.20401 0.27403 0.05747 1.00000
Get direct link