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Th5(HS)2

Alexandria ALEX

Alex-ID: agm007157015 · Space group: P-1 (#2)

Basic Information

Formula
Th5(HS)2
Alex-ID
agm007157015
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.96
ų
Cell a
5.7216
Å
Cell b
6.9354
Å
Cell c
6.3860
Å
α angle
85.48
°
β angle
115.62
°
γ angle
115.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(HS)2
Th
5.00 · 55.6%
H
2.00 · 22.2%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-1.0106
eV/atom
Corrected total energy
-60.9413
eV
Raw total energy
-59.6144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
7.1551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

ThH2 Th ThS

Computed at

2024-03-26 02:29:05.382495

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: agm007157015).

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 agm007157015
data_agm007157015
_cell_length_a     5.72158
_cell_length_b     6.93541
_cell_length_c     6.38603
_cell_angle_alpha  85.48101
_cell_angle_beta   115.62379
_cell_angle_gamma  115.22466
_cell_volume       204.96111
_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 0.44630 0.62522 0.25360 1.00000
  Th2 Th 0.55370 0.37478 0.74640 1.00000
  Th3 Th 0.24831 0.81078 0.65529 1.00000
  Th4 Th 0.75169 0.18922 0.34471 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34352 0.09962 0.42557 1.00000
  H2 H 0.65648 0.90038 0.57443 1.00000
  S1 S 0.09368 0.39522 0.80545 1.00000
  S2 S 0.90632 0.60478 0.19455 1.00000
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