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Th3(AlPd2)2

Alexandria ALEX

Alex-ID: agm005648271 · Space group: C2/m (#12)

Basic Information

Formula
Th3(AlPd2)2
Alex-ID
agm005648271
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.35
ų
Cell a
4.4583
Å
Cell b
6.0467
Å
Cell c
8.6517
Å
α angle
114.33
°
β angle
90.00
°
γ angle
111.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(AlPd2)2
Th
3.00 · 33.3%
Al
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.8066
eV/atom
Corrected total energy
-57.7886
eV
Raw total energy
-57.7886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
6.0171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

ThAlPd Th3Pd5 ThAlPd2

Computed at

2023-06-26 16:54:27.852117

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: agm005648271).

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 agm005648271
data_agm005648271
_cell_length_a     4.45829
_cell_length_b     6.04671
_cell_length_c     8.65170
_cell_angle_alpha  114.33025
_cell_angle_beta   90.00000
_cell_angle_gamma  111.63262
_cell_volume       194.34742
_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 0.63342 0.26684 0.69415 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.36658 0.73316 0.30585 1.00000
  Al1 Al 0.66874 0.33748 0.34252 1.00000
  Al2 Al 0.33126 0.66252 0.65748 1.00000
  Pd1 Pd 0.71003 0.42006 0.07129 1.00000
  Pd2 Pd 0.28997 0.57994 0.92871 1.00000
  Pd3 Pd 0.91776 0.83552 0.59640 1.00000
  Pd4 Pd 0.08224 0.16448 0.40360 1.00000
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