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Th2Al6Si3Pd2

Alexandria ALEX

Alex-ID: agm009190895 · Space group: I4mm (#107)

Basic Information

Formula
Th2Al6Si3Pd2
Alex-ID
agm009190895
Elements
4
Sites
13
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
240.82
ų
Cell a
14.0305
Å
Cell b
14.0305
Å
Cell c
14.0305
Å
α angle
162.82
°
β angle
162.82
°
γ angle
24.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al6Si3Pd2
Th
2.00 · 15.4%
Al
6.00 · 46.2%
Si
3.00 · 23.1%
Pd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.5489
eV/atom
Corrected total energy
-71.1085
eV
Raw total energy
-71.1085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
6.0497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D6_7_spg107

Decomposition

Th4(Al8Pd3)3 Al21Pd8 ThSi2 Al

Computed at

2024-04-06 15:35:09

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: agm009190895).

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 agm009190895
data_agm009190895
_cell_length_a     14.03051
_cell_length_b     14.03051
_cell_length_c     14.03051
_cell_angle_alpha  162.82341
_cell_angle_beta   162.82341
_cell_angle_gamma  24.38411
_cell_volume       240.81653
_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 0.84694 0.84694 0.00000 1.00000
  Th2 Th 0.15040 0.15040 0.00000 1.00000
  Al1 Al 0.94584 0.44584 0.50000 1.00000
  Al2 Al 0.44584 0.94584 0.50000 1.00000
  Al3 Al 0.05122 0.55122 0.50000 1.00000
  Al4 Al 0.55122 0.05122 0.50000 1.00000
  Al5 Al 0.75158 0.25158 0.50000 1.00000
  Al6 Al 0.25158 0.75158 0.50000 1.00000
  Si1 Si 0.60821 0.60821 0.00000 1.00000
  Si2 Si 0.30610 0.30610 0.00000 1.00000
  Si3 Si 0.69668 0.69668 0.00000 1.00000
  Pd1 Pd 0.00184 0.00184 0.00000 1.00000
  Pd2 Pd 0.39257 0.39257 0.00000 1.00000
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