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Th3Pd3Pt4

Alexandria ALEX

Alex-ID: agm005680145 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Th3Pd3Pt4
Alex-ID
agm005680145
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
427.17
ų
Cell a
8.2175
Å
Cell b
8.2175
Å
Cell c
8.2175
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Pd3Pt4
Th
6.00 · 30.0%
Pd
6.00 · 30.0%
Pt
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2816
eV/atom
Formation energy
-0.8333
eV/atom
Corrected total energy
-141.0613
eV
Raw total energy
-141.0613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

ThPd2Pt ThPt2 ThPdPt

Computed at

2023-06-29 08:48:59.668615

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: agm005680145).

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 agm005680145
data_agm005680145
_cell_length_a     8.21753
_cell_length_b     8.21753
_cell_length_c     8.21753
_cell_angle_alpha  109.47270
_cell_angle_beta   109.47056
_cell_angle_gamma  109.47040
_cell_volume       427.17131
_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 0.62500 0.75000 0.87500 1.00000
  Th2 Th 0.87500 0.25000 0.62500 1.00000
  Th3 Th 0.12500 0.37500 0.25000 1.00000
  Th4 Th 0.37500 0.12500 0.75000 1.00000
  Th5 Th 0.25000 0.87500 0.12500 1.00000
  Th6 Th 0.75000 0.62500 0.37500 1.00000
  Pd1 Pd 0.12500 0.75000 0.37500 1.00000
  Pd2 Pd 0.37500 0.25000 0.12500 1.00000
  Pd3 Pd 0.62500 0.87500 0.25000 1.00000
  Pd4 Pd 0.87500 0.62500 0.75000 1.00000
  Pd5 Pd 0.25000 0.37500 0.62500 1.00000
  Pd6 Pd 0.75000 0.12500 0.87500 1.00000
  Pt1 Pt 1.00000 1.00000 0.29572 1.00000
  Pt2 Pt 0.50000 0.29573 0.50000 1.00000
  Pt3 Pt 0.70427 0.20427 0.20428 1.00000
  Pt4 Pt 0.00000 0.00000 0.79573 1.00000
  Pt5 Pt 0.79573 0.50000 1.00000 1.00000
  Pt6 Pt 0.50000 0.79572 0.50000 1.00000
  Pt7 Pt 0.29573 0.50000 0.00000 1.00000
  Pt8 Pt 0.20427 0.70428 0.70427 1.00000
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