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Al5(ZnPd6)2

Alexandria ALEX

Alex-ID: agm003370762 · Space group: C2/m (#12)

Basic Information

Formula
Al5(ZnPd6)2
Alex-ID
agm003370762
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.02
ų
Cell a
5.6820
Å
Cell b
7.2997
Å
Cell c
8.2113
Å
α angle
96.93
°
β angle
90.00
°
γ angle
112.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(ZnPd6)2
Al
5.00 · 26.3%
Zn
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
-0.5079
eV/atom
Corrected total energy
-93.2482
eV
Raw total energy
-93.2482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_49_spg12

Decomposition

AlPd2 ZnPd

Computed at

2022-02-06 13:16:12.699317

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: agm003370762).

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 agm003370762
data_agm003370762
_cell_length_a     5.68201
_cell_length_b     7.29975
_cell_length_c     8.21126
_cell_angle_alpha  96.93180
_cell_angle_beta   90.00000
_cell_angle_gamma  112.90427
_cell_volume       311.02393
_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
  Al1 Al 0.28576 0.57153 0.63822 1.00000
  Al2 Al 0.34519 0.69039 0.14409 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.65481 0.30961 0.85591 1.00000
  Al5 Al 0.71424 0.42847 0.36178 1.00000
  Zn1 Zn 0.74689 1.00000 1.00000 1.00000
  Zn2 Zn 0.25311 0.00000 0.00000 1.00000
  Pd1 Pd 0.88721 0.77442 0.16473 1.00000
  Pd2 Pd 0.06261 0.62875 0.87609 1.00000
  Pd3 Pd 0.56614 0.62875 0.87609 1.00000
  Pd4 Pd 0.12058 0.71340 0.43118 1.00000
  Pd5 Pd 0.59282 0.71340 0.43118 1.00000
  Pd6 Pd 0.47900 0.95800 0.70686 1.00000
  Pd7 Pd 0.52100 0.04200 0.29314 1.00000
  Pd8 Pd 0.87942 0.28660 0.56882 1.00000
  Pd9 Pd 0.40718 0.28660 0.56882 1.00000
  Pd10 Pd 0.93739 0.37125 0.12391 1.00000
  Pd11 Pd 0.43386 0.37125 0.12391 1.00000
  Pd12 Pd 0.11279 0.22558 0.83527 1.00000
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