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Th2H7S

Alexandria ALEX

Alex-ID: agm006199871 · Space group: R-3m (#166)

Basic Information

Formula
Th2H7S
Alex-ID
agm006199871
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.26
ų
Cell a
4.1399
Å
Cell b
4.1411
Å
Cell c
8.5061
Å
α angle
104.12
°
β angle
75.89
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H7S
H
7.00 · 70.0%
S
1.00 · 10.0%
Th
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3842
eV/atom
Formation energy
-0.4224
eV/atom
Corrected total energy
-45.8743
eV
Raw total energy
-45.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Th4H15 ThH2S H2

Computed at

2023-12-12 16:32:21

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: agm006199871).

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 agm006199871
data_agm006199871
_cell_length_a     4.13993
_cell_length_b     4.14111
_cell_length_c     8.50611
_cell_angle_alpha  104.12431
_cell_angle_beta   75.88884
_cell_angle_gamma  119.93117
_cell_volume       121.25843
_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
  H1 H 0.02737 0.79752 0.32913 1.00000
  H2 H 0.91858 0.91328 0.66451 1.00000
  H3 H 0.41733 0.41120 0.66465 1.00000
  H4 H 0.03176 0.29768 0.32861 1.00000
  H5 H 0.47327 0.85583 0.49683 1.00000
  H6 H 0.52917 0.30062 0.32896 1.00000
  H7 H 0.91524 0.41358 0.66498 1.00000
  S1 S 0.97321 0.35589 0.99683 1.00000
  Th1 Th 0.38658 0.94242 0.75720 1.00000
  Th2 Th 0.55988 0.76937 0.23646 1.00000
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