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ThReSiH2

Alexandria ALEX

Alex-ID: agm007281395 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThReSiH2
Alex-ID
agm007281395
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
128.28
ų
Cell a
5.6992
Å
Cell b
5.6992
Å
Cell c
5.9136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThReSiH2
Th
2.00 · 20.0%
Re
2.00 · 20.0%
Si
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.5023
eV/atom
Corrected total energy
-68.5688
eV
Raw total energy
-68.5688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
4.4090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_5_spg11

Decomposition

Th2Re3Si5 Th4H15 Th(Re2Si)2 ThH3

Computed at

2024-03-05 09:25:13.113332

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: agm007281395).

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 agm007281395
data_agm007281395
_cell_length_a     5.69919
_cell_length_b     5.69919
_cell_length_c     5.91356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.09964
_cell_volume       128.27608
_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 0.29681 0.70319 0.25000 1.00000
  Th2 Th 0.70319 0.29681 0.75000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.57573 0.42427 0.25000 1.00000
  Si2 Si 0.42427 0.57573 0.75000 1.00000
  H1 H 0.83649 0.16351 0.43398 1.00000
  H2 H 0.16351 0.83649 0.56602 1.00000
  H3 H 0.83649 0.16351 0.06602 1.00000
  H4 H 0.16351 0.83649 0.93398 1.00000
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