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ThRe2SiH8

Alexandria ALEX

Alex-ID: agm007454463 · Space group: C2/m (#12)

Basic Information

Formula
ThRe2SiH8
Alex-ID
agm007454463
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.22
ų
Cell a
4.5426
Å
Cell b
4.5426
Å
Cell c
6.3633
Å
α angle
70.75
°
β angle
70.75
°
γ angle
55.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThRe2SiH8
Th
1.00 · 8.3%
Re
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-0.1718
eV/atom
Corrected total energy
-65.7214
eV
Raw total energy
-65.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
1.0598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

SiH20 ThReH5 Re4Si7 Re2Si

Computed at

2024-02-08 21:52:25

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: agm007454463).

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 agm007454463
data_agm007454463
_cell_length_a     4.54255
_cell_length_b     4.54255
_cell_length_c     6.36328
_cell_angle_alpha  70.75150
_cell_angle_beta   70.75150
_cell_angle_gamma  55.32102
_cell_volume       100.22071
_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 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.30154 0.30154 0.12843 1.00000
  Re2 Re 0.69846 0.69846 0.87157 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92617 0.92617 0.68476 1.00000
  H2 H 0.70205 0.70205 0.14010 1.00000
  H3 H 0.07383 0.07383 0.31524 1.00000
  H4 H 0.29795 0.29795 0.85990 1.00000
  H5 H 0.57166 0.04950 0.33341 1.00000
  H6 H 0.42834 0.95050 0.66659 1.00000
  H7 H 0.04950 0.57166 0.33341 1.00000
  H8 H 0.95050 0.42834 0.66659 1.00000
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