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Pa3(ZnPd)4

Alexandria ALEX

Alex-ID: agm003380906 · Space group: Immm (#71)

Basic Information

Formula
Pa3(ZnPd)4
Alex-ID
agm003380906
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.15
ų
Cell a
3.1860
Å
Cell b
4.4791
Å
Cell c
14.5676
Å
α angle
81.15
°
β angle
83.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(ZnPd)4
Pa
3.00 · 27.3%
Zn
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-59.0595
eV
Raw total energy
-59.0595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.2360
Total magnetisation
0.5904
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

ZnPd PaZnPd

Computed at

2022-02-09 08:26:23.151792

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: agm003380906).

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 agm003380906
data_agm003380906
_cell_length_a     3.18600
_cell_length_b     4.47905
_cell_length_c     14.56761
_cell_angle_alpha  81.15409
_cell_angle_beta   83.72453
_cell_angle_gamma  89.99562
_cell_volume       204.15066
_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 0.14210 0.64242 0.71632 1.00000
  Pa2 Pa 0.85792 0.35761 0.28367 1.00000
  Pa3 Pa 1.00000 1.00000 0.00003 1.00000
  Zn1 Zn 0.59418 0.09417 0.81289 1.00000
  Zn2 Zn 0.25958 0.25900 0.48159 1.00000
  Zn3 Zn 0.74049 0.74108 0.51831 1.00000
  Zn4 Zn 0.40583 0.90584 0.18714 1.00000
  Pd1 Pd 0.54887 0.54923 0.90268 1.00000
  Pd2 Pd 0.45112 0.45077 0.09738 1.00000
  Pd3 Pd 0.31497 0.81474 0.36961 1.00000
  Pd4 Pd 0.68507 0.18530 0.63036 1.00000
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