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ThS4

Alexandria ALEX

Alex-ID: agm008602004 · Space group: P1 (#1)

Basic Information

Formula
ThS4
Alex-ID
agm008602004
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
371.57
ų
Cell a
6.7785
Å
Cell b
7.0762
Å
Cell c
8.1802
Å
α angle
103.87
°
β angle
84.62
°
γ angle
102.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThS4
Th
3.00 · 20.0%
S
12.00 · 80.0%

Energy & Stability

Energy above hull
0.2058
eV/atom
Formation energy
-1.5204
eV/atom
Corrected total energy
-94.6028
eV
Raw total energy
-86.6413
eV

Electronic Structure

Indirect band gap
1.0038
eV
Direct band gap
1.0230
eV
DOS at Fermi level
-0.0093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2185_spg1

Decomposition

ThS3 ThS18

Computed at

2024-04-10 22:51:22.478595

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: agm008602004).

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 agm008602004
data_agm008602004
_cell_length_a     6.77849
_cell_length_b     7.07620
_cell_length_c     8.18024
_cell_angle_alpha  103.86700
_cell_angle_beta   84.62098
_cell_angle_gamma  102.47788
_cell_volume       371.57441
_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 0.59042 0.97664 0.44002 1.00000
  Th2 Th 0.90037 0.46824 0.04504 1.00000
  Th3 Th 0.42241 0.97574 0.95627 1.00000
  S1 S 0.11092 0.69711 0.78765 1.00000
  S2 S 0.50010 0.59057 0.00017 1.00000
  S3 S 0.17526 0.23614 0.87529 1.00000
  S4 S 0.96604 0.92935 0.55098 1.00000
  S5 S 0.67587 0.22054 0.76967 1.00000
  S6 S 0.08350 0.15923 0.10573 1.00000
  S7 S 0.81045 0.65998 0.40475 1.00000
  S8 S 0.38343 0.69044 0.64128 1.00000
  S9 S 0.60364 0.25299 0.23917 1.00000
  S10 S 0.20258 0.09385 0.43660 1.00000
  S11 S 0.76967 0.84235 0.05035 1.00000
  S12 S 0.30533 0.70682 0.19704 1.00000
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