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ThPd6Pt

Alexandria ALEX

Alex-ID: agm005755884 · Space group: P4/mmm (#123)

Basic Information

Formula
ThPd6Pt
Alex-ID
agm005755884
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.48
ų
Cell a
4.1123
Å
Cell b
5.7610
Å
Cell c
5.7610
Å
α angle
90.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPd6Pt
Th
1.00 · 12.5%
Pd
6.00 · 75.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.4982
eV/atom
Corrected total energy
-48.6531
eV
Raw total energy
-48.6531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.1997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

ThPd5 ThPd8 ThPdPt4

Computed at

2023-07-25 01:14:29.105279

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: agm005755884).

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 agm005755884
data_agm005755884
_cell_length_a     4.11227
_cell_length_b     5.76104
_cell_length_c     5.76104
_cell_angle_alpha  90.07377
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.48438
_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 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.74312 0.25688 1.00000
  Pd2 Pd 0.00000 0.25688 0.74312 1.00000
  Pd3 Pd 0.00000 0.74297 0.74297 1.00000
  Pd4 Pd 0.00000 0.25703 0.25703 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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