Navigation

HEAS Data Platform · Materials Science Database

Th3Al10Pd

Alexandria ALEX

Alex-ID: agm022361065 · Space group: Pmmm (#47)

Basic Information

Formula
Th3Al10Pd
Alex-ID
agm022361065
Elements
3
Sites
14
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
295.17
ų
Cell a
4.2576
Å
Cell b
4.3809
Å
Cell c
15.8250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al10Pd
Th
3.00 · 21.4%
Al
10.00 · 71.4%
Pd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-71.1553
eV
Raw total energy
-71.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.7809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_6_spg47

Decomposition

ThAl3Pd ThAl3 Th4(Al8Pd3)3

Computed at

2024-12-04 18:33:04

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: agm022361065).

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 agm022361065
data_agm022361065
_cell_length_a     4.25765
_cell_length_b     4.38088
_cell_length_c     15.82496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.17088
_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 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.75518 1.00000
  Th3 Th 0.00000 0.00000 0.24482 1.00000
  Al1 Al 0.50000 0.50000 0.68540 1.00000
  Al2 Al 0.50000 0.50000 0.31460 1.00000
  Al3 Al 0.50000 0.50000 0.84268 1.00000
  Al4 Al 0.50000 0.50000 0.15732 1.00000
  Al5 Al 0.50000 0.00000 0.91977 1.00000
  Al6 Al 0.50000 0.00000 0.08023 1.00000
  Al7 Al 0.50000 0.00000 0.58877 1.00000
  Al8 Al 0.50000 0.00000 0.41123 1.00000
  Al9 Al 0.00000 0.50000 0.58671 1.00000
  Al10 Al 0.00000 0.50000 0.41329 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
Get direct link