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Th2Pd3Au2

Alexandria ALEX

Alex-ID: agm009359413 · Space group: C2/m (#12)

Basic Information

Formula
Th2Pd3Au2
Alex-ID
agm009359413
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.31
ų
Cell a
5.4794
Å
Cell b
5.4794
Å
Cell c
7.1246
Å
α angle
83.98
°
β angle
83.98
°
γ angle
44.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Pd3Au2
Th
2.00 · 28.6%
Pd
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.7600
eV/atom
Corrected total energy
-42.2980
eV
Raw total energy
-42.2980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2267
eV
DOS at Fermi level
2.5901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_552_spg12

Decomposition

ThAu2 ThPd3

Computed at

2024-05-05 04:47:52.991542

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: agm009359413).

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 agm009359413
data_agm009359413
_cell_length_a     5.47945
_cell_length_b     5.47945
_cell_length_c     7.12460
_cell_angle_alpha  83.97588
_cell_angle_beta   83.97588
_cell_angle_gamma  44.25149
_cell_volume       148.30847
_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 0.89073 0.89073 0.30141 1.00000
  Th2 Th 0.10927 0.10927 0.69859 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.60186 0.60186 0.36385 1.00000
  Pd3 Pd 0.39814 0.39814 0.63615 1.00000
  Au1 Au 0.80340 0.80340 0.87536 1.00000
  Au2 Au 0.19660 0.19660 0.12464 1.00000
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