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Th3Al8Pd3

Alexandria ALEX

Alex-ID: agm005688657 · Space group: C2/m (#12)

Basic Information

Formula
Th3Al8Pd3
Alex-ID
agm005688657
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.51
ų
Cell a
4.5512
Å
Cell b
8.4161
Å
Cell c
8.3846
Å
α angle
64.94
°
β angle
74.25
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al8Pd3
Th
3.00 · 21.4%
Al
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.6208
eV/atom
Corrected total energy
-76.5009
eV
Raw total energy
-76.5009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
6.5944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

ThAl3Pd Th3Al7Pd2 ThAl3Pd2

Computed at

2023-06-29 09:24:15.502881

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: agm005688657).

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 agm005688657
data_agm005688657
_cell_length_a     4.55121
_cell_length_b     8.41610
_cell_length_c     8.38457
_cell_angle_alpha  64.93559
_cell_angle_beta   74.25217
_cell_angle_gamma  74.31270
_cell_volume       275.51158
_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 0.28415 0.72344 0.70825 1.00000
  Th2 Th 0.71585 0.27656 0.29175 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13223 0.15895 0.57659 1.00000
  Al2 Al 0.86777 0.84105 0.42341 1.00000
  Al3 Al 0.85252 0.43449 0.86047 1.00000
  Al4 Al 0.14748 0.56551 0.13953 1.00000
  Al5 Al 0.50496 0.66612 0.32396 1.00000
  Al6 Al 0.49504 0.33388 0.67604 1.00000
  Al7 Al 0.34940 0.01457 0.28663 1.00000
  Al8 Al 0.65060 0.98543 0.71337 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.65086 0.70188 0.99640 1.00000
  Pd3 Pd 0.34914 0.29812 0.00360 1.00000
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