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Th2Al6SiH

Alexandria ALEX

Alex-ID: agm007643665 · Space group: P1 (#1)

Basic Information

Formula
Th2Al6SiH
Alex-ID
agm007643665
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.61
ų
Cell a
5.6916
Å
Cell b
5.8295
Å
Cell c
6.8024
Å
α angle
107.13
°
β angle
115.88
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al6SiH
Th
2.00 · 20.0%
Al
6.00 · 60.0%
Si
1.00 · 10.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.1994
eV/atom
Corrected total energy
-47.9745
eV
Raw total energy
-47.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_651_spg1

Decomposition

ThAl3 ThSiH Al

Computed at

2024-03-06 00:47:42.434002

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: agm007643665).

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 agm007643665
data_agm007643665
_cell_length_a     5.69159
_cell_length_b     5.82948
_cell_length_c     6.80245
_cell_angle_alpha  107.12537
_cell_angle_beta   115.88177
_cell_angle_gamma  90.43609
_cell_volume       191.60884
_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 0.64046 0.27140 0.30367 1.00000
  Th2 Th 0.34429 0.74645 0.71348 1.00000
  Al1 Al 0.14843 0.28994 0.83037 1.00000
  Al2 Al 0.76850 0.86712 0.56920 1.00000
  Al3 Al 0.32120 0.71562 0.18931 1.00000
  Al4 Al 0.66411 0.29957 0.82847 1.00000
  Al5 Al 0.21542 0.15611 0.44907 1.00000
  Al6 Al 0.84371 0.72471 0.19594 1.00000
  Si1 Si 0.99775 0.99913 0.00721 1.00000
  H1 H 0.05591 0.43009 0.41306 1.00000
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