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ThReSiH

Alexandria ALEX

Alex-ID: agm005202909 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ThReSiH
Alex-ID
agm005202909
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
130.16
ų
Cell a
4.2096
Å
Cell b
4.2096
Å
Cell c
7.3450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThReSiH
Th
2.00 · 25.0%
Re
2.00 · 25.0%
Si
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.5429
eV/atom
Corrected total energy
-61.4098
eV
Raw total energy
-61.4098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.2715
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

Th3(SiH)2 ThSiH Th(Re2Si)2 ThH3

Computed at

2022-07-10 12:50:52.487566

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: agm005202909).

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 agm005202909
data_agm005202909
_cell_length_a     4.20957
_cell_length_b     4.20957
_cell_length_c     7.34505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.15758
_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 0.00000 0.50000 0.82789 1.00000
  Th2 Th 0.50000 0.00000 0.17211 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.67626 1.00000
  Si2 Si 0.00000 0.50000 0.32374 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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