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Th3(AlSi)4

Alexandria ALEX

Alex-ID: agm009781012 · Space group: Immm (#71)

Basic Information

Formula
Th3(AlSi)4
Alex-ID
agm009781012
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.59
ų
Cell a
8.3524
Å
Cell b
8.3524
Å
Cell c
7.7538
Å
α angle
62.20
°
β angle
62.20
°
γ angle
28.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(AlSi)4
Th
3.00 · 27.3%
Al
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.4086
eV/atom
Corrected total energy
-63.4356
eV
Raw total energy
-63.4356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.7045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

ThAl3 ThSi2 Al

Computed at

2024-03-22 05:38:34.466304

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: agm009781012).

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 agm009781012
data_agm009781012
_cell_length_a     8.35238
_cell_length_b     8.35238
_cell_length_c     7.75376
_cell_angle_alpha  62.20266
_cell_angle_beta   62.20266
_cell_angle_gamma  28.40560
_cell_volume       225.59158
_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 0.88076 0.88076 0.11943 1.00000
  Th2 Th 0.11924 0.11924 0.88057 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.67264 0.67264 0.51482 1.00000
  Al2 Al 0.32687 0.32687 0.86190 1.00000
  Al3 Al 0.32736 0.32736 0.48518 1.00000
  Al4 Al 0.67313 0.67313 0.13810 1.00000
  Si1 Si 0.77944 0.77944 0.72046 1.00000
  Si2 Si 0.22056 0.22056 0.27954 1.00000
  Si3 Si 0.49992 0.49992 0.20472 1.00000
  Si4 Si 0.50008 0.50008 0.79528 1.00000
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