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ThAl4Si2Pd

Alexandria ALEX

Alex-ID: agm033295151 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThAl4Si2Pd
Alex-ID
agm033295151
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
146.11
ų
Cell a
4.3522
Å
Cell b
4.3522
Å
Cell c
7.7137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl4Si2Pd
Th
1.00 · 12.5%
Al
4.00 · 50.0%
Si
2.00 · 25.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.4781
eV/atom
Corrected total energy
-42.2680
eV
Raw total energy
-42.2680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_21_spg123

Decomposition

Al21Pd8 ThSi2 Al

Computed at

2025-01-20 10:32:56

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: agm033295151).

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 agm033295151
data_agm033295151
_cell_length_a     4.35224
_cell_length_b     4.35224
_cell_length_c     7.71373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.11334
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.00000 0.82394 1.00000
  Al2 Al 0.00000 0.50000 0.82394 1.00000
  Al3 Al 0.50000 0.00000 0.17606 1.00000
  Al4 Al 0.00000 0.50000 0.17606 1.00000
  Si1 Si 0.00000 0.00000 0.64800 1.00000
  Si2 Si 0.00000 0.00000 0.35200 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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