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PaZn2Pd3

Alexandria ALEX

Alex-ID: agm003435482 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PaZn2Pd3
Alex-ID
agm003435482
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
209.01
ų
Cell a
4.4538
Å
Cell b
4.4538
Å
Cell c
12.1665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn2Pd3
Pa
2.00 · 16.7%
Zn
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.5087
eV/atom
Corrected total energy
-61.3715
eV
Raw total energy
-61.3715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2313
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_14_spg194

Decomposition

ZnPd PaZnPd PaPd3

Computed at

2022-02-15 19:48:13.296258

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: agm003435482).

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 agm003435482
data_agm003435482
_cell_length_a     4.45381
_cell_length_b     4.45381
_cell_length_c     12.16654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       209.00683
_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 0.00000 0.00000 0.25000 1.00000
  Pa2 Pa 0.00000 0.00000 0.75000 1.00000
  Zn1 Zn 0.66667 0.33333 0.41673 1.00000
  Zn2 Zn 0.33333 0.66667 0.58327 1.00000
  Zn3 Zn 0.33333 0.66667 0.91673 1.00000
  Zn4 Zn 0.66667 0.33333 0.08327 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66667 0.33333 0.63017 1.00000
  Pd4 Pd 0.33333 0.66667 0.13017 1.00000
  Pd5 Pd 0.66667 0.33333 0.86983 1.00000
  Pd6 Pd 0.33333 0.66667 0.36983 1.00000
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