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Pa2ZnPd3

Alexandria ALEX

Alex-ID: agm005684649 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pa2ZnPd3
Alex-ID
agm005684649
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
222.19
ų
Cell a
5.6026
Å
Cell b
5.6026
Å
Cell c
8.1736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2ZnPd3
Pa
4.00 · 33.3%
Zn
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.5285
eV/atom
Corrected total energy
-78.0505
eV
Raw total energy
-78.0505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.8352
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

PaZnPd Pa PaPd3

Computed at

2023-08-25 11:50:07.209543

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: agm005684649).

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 agm005684649
data_agm005684649
_cell_length_a     5.60263
_cell_length_b     5.60263
_cell_length_c     8.17355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       222.19063
_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 0.66667 0.33333 0.42208 1.00000
  Pa2 Pa 0.33333 0.66667 0.57792 1.00000
  Pa3 Pa 0.33333 0.66667 0.92208 1.00000
  Pa4 Pa 0.66667 0.33333 0.07792 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.16993 0.33985 0.25000 1.00000
  Pd2 Pd 0.33986 0.16993 0.75000 1.00000
  Pd3 Pd 0.83007 0.66015 0.75000 1.00000
  Pd4 Pd 0.16993 0.83007 0.25000 1.00000
  Pd5 Pd 0.83007 0.16993 0.75000 1.00000
  Pd6 Pd 0.66014 0.83007 0.25000 1.00000
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