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Th2Si2H5

Alexandria ALEX

Alex-ID: agm007129104 · Space group: P1 (#1)

Basic Information

Formula
Th2Si2H5
Alex-ID
agm007129104
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.84
ų
Cell a
4.4199
Å
Cell b
7.2472
Å
Cell c
7.4281
Å
α angle
80.51
°
β angle
86.47
°
γ angle
74.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si2H5
Th
4.00 · 22.2%
Si
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
-0.3353
eV/atom
Corrected total energy
-89.8137
eV
Raw total energy
-89.8137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0656
eV
DOS at Fermi level
4.7333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1509_spg8

Decomposition

ThSi2 Th4H15 Si

Computed at

2024-03-05 13:10:05.440078

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: agm007129104).

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 agm007129104
data_agm007129104
_cell_length_a     4.41991
_cell_length_b     7.24721
_cell_length_c     7.42813
_cell_angle_alpha  80.50656
_cell_angle_beta   86.46523
_cell_angle_gamma  74.25908
_cell_volume       225.84269
_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 0.14606 0.89986 0.14145 1.00000
  Th2 Th 0.65254 0.89643 0.63604 1.00000
  Th3 Th 0.38835 0.40489 0.88156 1.00000
  Th4 Th 0.88313 0.42693 0.38161 1.00000
  Si1 Si 0.75896 0.66117 0.01410 1.00000
  Si2 Si 0.52504 0.17307 0.24967 1.00000
  Si3 Si 0.28302 0.65196 0.52246 1.00000
  Si4 Si 0.00437 0.14574 0.77460 1.00000
  H1 H 0.86218 0.07500 0.38454 1.00000
  H2 H 0.83245 0.56646 0.81743 1.00000
  H3 H 0.35414 0.02833 0.37531 1.00000
  H4 H 0.39748 0.73762 0.89303 1.00000
  H5 H 0.14175 0.57126 0.12963 1.00000
  H6 H 0.14652 0.23333 0.14452 1.00000
  H7 H 0.82262 0.76019 0.35510 1.00000
  H8 H 0.39167 0.07181 0.88250 1.00000
  H9 H 0.68476 0.25250 0.63700 1.00000
  H10 H 0.22882 0.23118 0.62384 1.00000
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