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ThPd2PtAu

Alexandria ALEX

Alex-ID: agm005010364 · Space group: P2_1/m (#11)

Basic Information

Formula
ThPd2PtAu
Alex-ID
agm005010364
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.77
ų
Cell a
4.2748
Å
Cell b
6.8069
Å
Cell c
6.8063
Å
α angle
100.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPd2PtAu
Th
2.00 · 20.0%
Pd
4.00 · 40.0%
Pt
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.7173
eV/atom
Corrected total energy
-61.5200
eV
Raw total energy
-61.5200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

ThPd4Au ThPd2Pt Th14Au51 ThPt4Au

Computed at

2022-07-05 00:13:35.021473

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: agm005010364).

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 agm005010364
data_agm005010364
_cell_length_a     4.27478
_cell_length_b     6.80691
_cell_length_c     6.80629
_cell_angle_alpha  100.43955
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.77136
_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 0.77934 0.81280 1.00000
  Th2 Th 0.75000 0.22066 0.18720 1.00000
  Pd1 Pd 0.75000 0.63676 0.47501 1.00000
  Pd2 Pd 0.25000 0.36324 0.52499 1.00000
  Pd3 Pd 0.75000 0.46903 0.82572 1.00000
  Pd4 Pd 0.25000 0.53097 0.17428 1.00000
  Pt1 Pt 0.25000 0.20968 0.87658 1.00000
  Pt2 Pt 0.75000 0.79032 0.12342 1.00000
  Au1 Au 0.25000 0.92654 0.37640 1.00000
  Au2 Au 0.75000 0.07346 0.62360 1.00000
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