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Th2Al3Pd

Alexandria ALEX

Alex-ID: agm017019489 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Al3Pd
Alex-ID
agm017019489
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
274.62
ų
Cell a
9.0206
Å
Cell b
8.7408
Å
Cell c
5.9554
Å
α angle
72.97
°
β angle
67.89
°
γ angle
39.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al3Pd
Th
4.00 · 33.3%
Al
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.5661
eV/atom
Corrected total energy
-69.3423
eV
Raw total energy
-69.3423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
6.7668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1899_spg71

Decomposition

ThAlPd ThAl2

Computed at

2025-04-13 12:27:47

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: agm017019489).

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 agm017019489
data_agm017019489
_cell_length_a     9.02060
_cell_length_b     8.74081
_cell_length_c     5.95540
_cell_angle_alpha  72.96630
_cell_angle_beta   67.89211
_cell_angle_gamma  39.14159
_cell_volume       274.61617
_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 0.25000 0.25000 0.25000 1.00000
  Th2 Th 0.25707 0.74293 0.74293 1.00000
  Th3 Th 0.75000 0.75000 0.75000 1.00000
  Th4 Th 0.74293 0.25707 0.25707 1.00000
  Al1 Al 0.83272 0.33509 0.66491 1.00000
  Al2 Al 0.66491 0.16728 0.83272 1.00000
  Al3 Al 0.16728 0.66491 0.33509 1.00000
  Al4 Al 0.33509 0.83272 0.16728 1.00000
  Al5 Al 0.16578 0.16578 0.83422 1.00000
  Al6 Al 0.83422 0.83422 0.16578 1.00000
  Pd1 Pd 0.66979 0.66979 0.33021 1.00000
  Pd2 Pd 0.33021 0.33021 0.66979 1.00000
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