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Y2Al2ZnPd5

Alexandria ALEX

Alex-ID: agm005135597 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2Al2ZnPd5
Alex-ID
agm005135597
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
356.25
ų
Cell a
3.3868
Å
Cell b
10.2560
Å
Cell c
10.2560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al2ZnPd5
Y
4.00 · 20.0%
Al
4.00 · 20.0%
Zn
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.7321
eV/atom
Corrected total energy
-109.9609
eV
Raw total energy
-109.9609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0775
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

YAl2Pd5 YZnPd YAl2Pd3

Computed at

2022-07-14 11:17:11.084410

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: agm005135597).

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 agm005135597
data_agm005135597
_cell_length_a     3.38684
_cell_length_b     10.25603
_cell_length_c     10.25603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.24803
_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
  Y1 Y 0.00000 0.67504 0.17504 1.00000
  Y2 Y 0.00000 0.32496 0.82496 1.00000
  Y3 Y 0.00000 0.17504 0.32496 1.00000
  Y4 Y 0.00000 0.82496 0.67504 1.00000
  Al1 Al 0.00000 0.12625 0.62625 1.00000
  Al2 Al 0.00000 0.87375 0.37375 1.00000
  Al3 Al 0.00000 0.62625 0.87375 1.00000
  Al4 Al 0.00000 0.37375 0.12625 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20120 0.05571 1.00000
  Pd2 Pd 0.50000 0.79880 0.94429 1.00000
  Pd3 Pd 0.50000 0.05571 0.79880 1.00000
  Pd4 Pd 0.50000 0.70120 0.44429 1.00000
  Pd5 Pd 0.50000 0.94429 0.20120 1.00000
  Pd6 Pd 0.50000 0.29880 0.55571 1.00000
  Pd7 Pd 0.50000 0.55571 0.70120 1.00000
  Pd8 Pd 0.50000 0.44429 0.29880 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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