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Th2HS3

Alexandria ALEX

Alex-ID: agm005823944 · Space group: Cmmm (#65)

Basic Information

Formula
Th2HS3
Alex-ID
agm005823944
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.64
ų
Cell a
3.8966
Å
Cell b
3.8336
Å
Cell c
9.6142
Å
α angle
90.00
°
β angle
101.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2HS3
Th
2.00 · 33.3%
H
1.00 · 16.7%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2939
eV/atom
Formation energy
-1.7968
eV/atom
Corrected total energy
-41.2474
eV
Raw total energy
-39.2571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1921_spg65

Decomposition

Th2HS3

Computed at

2023-07-10 04:09:14.381183

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: agm005823944).

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 agm005823944
data_agm005823944
_cell_length_a     3.89663
_cell_length_b     3.83359
_cell_length_c     9.61418
_cell_angle_alpha  89.99840
_cell_angle_beta   101.69198
_cell_angle_gamma  90.00000
_cell_volume       140.63761
_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 0.10101 0.50000 0.20202 1.00000
  Th2 Th 0.89899 0.50000 0.79798 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  S1 S 0.34643 0.00000 0.69285 1.00000
  S2 S 0.65357 1.00000 0.30715 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
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