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Pa3ZnPd6

Alexandria ALEX

Alex-ID: agm003570232 · Space group: R3m (#160)

Basic Information

Formula
Pa3ZnPd6
Alex-ID
agm003570232
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
208.84
ų
Cell a
7.8335
Å
Cell b
6.1320
Å
Cell c
6.1320
Å
α angle
103.18
°
β angle
115.20
°
γ angle
115.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3ZnPd6
Pa
3.00 · 30.0%
Zn
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2976
eV/atom
Formation energy
-0.3462
eV/atom
Corrected total energy
-64.3933
eV
Raw total energy
-64.3933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_492_spg160

Decomposition

PaZnPd Pa PaPd3

Computed at

2022-04-02 22:34:24.682190

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: agm003570232).

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 agm003570232
data_agm003570232
_cell_length_a     7.83347
_cell_length_b     6.13203
_cell_length_c     6.13203
_cell_angle_alpha  103.18011
_cell_angle_beta   115.20273
_cell_angle_gamma  115.20273
_cell_volume       208.83591
_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
  Pa1 Pa 0.27104 0.42721 1.00000 1.00000
  Pa2 Pa 0.27104 1.00000 0.42721 1.00000
  Pa3 Pa 0.84382 0.57279 0.57279 1.00000
  Zn1 Zn 0.39686 1.00000 1.00000 1.00000
  Pd1 Pd 0.62351 0.00000 0.44446 1.00000
  Pd2 Pd 0.62351 0.44446 0.00000 1.00000
  Pd3 Pd 0.91871 0.00000 0.30396 1.00000
  Pd4 Pd 0.91871 0.30396 0.00000 1.00000
  Pd5 Pd 0.61475 0.69604 0.69604 1.00000
  Pd6 Pd 0.17905 0.55554 0.55554 1.00000
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