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P2PdPt6

Alexandria ALEX

Alex-ID: agm005679030 · Space group: Imma (#74)

Basic Information

Formula
P2PdPt6
Alex-ID
agm005679030
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
300.87
ų
Cell a
7.6126
Å
Cell b
7.6610
Å
Cell c
7.6610
Å
α angle
54.19
°
β angle
60.26
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2PdPt6
P
4.00 · 22.2%
Pd
2.00 · 11.1%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.2050
eV/atom
Corrected total energy
-108.7714
eV
Raw total energy
-108.7714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
9.9041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1028_spg74

Decomposition

P2Pt5 PPd3 Pt

Computed at

2023-07-09 05:33:43.951399

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: agm005679030).

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 agm005679030
data_agm005679030
_cell_length_a     7.61260
_cell_length_b     7.66098
_cell_length_c     7.66098
_cell_angle_alpha  54.18540
_cell_angle_beta   60.26498
_cell_angle_gamma  60.26498
_cell_volume       300.87086
_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
  P1 P 0.27724 0.72308 0.72280 1.00000
  P2 P 0.22276 0.27720 0.27692 1.00000
  P3 P 0.72276 0.27692 0.27720 1.00000
  P4 P 0.77724 0.72280 0.72308 1.00000
  Pd1 Pd 0.25000 0.08479 0.91521 1.00000
  Pd2 Pd 0.75000 0.91521 0.08479 1.00000
  Pt1 Pt 0.62985 0.68322 0.55706 1.00000
  Pt2 Pt 0.87015 0.44294 0.31678 1.00000
  Pt3 Pt 0.37015 0.31678 0.44294 1.00000
  Pt4 Pt 0.12985 0.55706 0.68322 1.00000
  Pt5 Pt 0.94112 0.91668 0.32626 1.00000
  Pt6 Pt 0.55888 0.67374 0.08332 1.00000
  Pt7 Pt 0.05888 0.08332 0.67374 1.00000
  Pt8 Pt 0.44112 0.32626 0.91668 1.00000
  Pt9 Pt 0.18372 0.67408 0.08333 1.00000
  Pt10 Pt 0.31628 0.91667 0.32592 1.00000
  Pt11 Pt 0.81628 0.32592 0.91667 1.00000
  Pt12 Pt 0.68372 0.08333 0.67408 1.00000
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