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Th2AlSi2

Alexandria ALEX

Alex-ID: agm002197643 · Space group: C2/m (#12)

Basic Information

Formula
Th2AlSi2
Alex-ID
agm002197643
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.03
ų
Cell a
4.2102
Å
Cell b
5.9454
Å
Cell c
10.0446
Å
α angle
90.37
°
β angle
77.90
°
γ angle
69.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2AlSi2
Si
4.00 · 40.0%
Al
2.00 · 20.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.5922
eV/atom
Corrected total energy
-64.7942
eV
Raw total energy
-64.7942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
7.0647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

Th2AlSi2

Computed at

2018-07-09 03:25:15

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: agm002197643).

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 agm002197643
data_agm002197643
_cell_length_a     4.21015
_cell_length_b     5.94543
_cell_length_c     10.04459
_cell_angle_alpha  90.37039
_cell_angle_beta   77.89949
_cell_angle_gamma  69.27056
_cell_volume       229.02997
_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
  Si1 Si 0.37579 0.66190 0.58731 1.00000
  Si2 Si 0.49111 0.13644 0.88159 1.00000
  Si3 Si 0.62421 0.33810 0.41269 1.00000
  Si4 Si 0.50889 0.86356 0.11841 1.00000
  Al1 Al 0.74693 0.82061 0.68626 1.00000
  Al2 Al 0.25307 0.17939 0.31374 1.00000
  Th1 Th 0.94328 0.75855 0.35403 1.00000
  Th2 Th 0.19959 0.69785 0.90207 1.00000
  Th3 Th 0.05672 0.24145 0.64597 1.00000
  Th4 Th 0.80041 0.30215 0.09793 1.00000
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