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YAl2ZnPd4

Alexandria ALEX

Alex-ID: agm004792591 · Space group: R-3m (#166)

Basic Information

Formula
YAl2ZnPd4
Alex-ID
agm004792591
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.65
ų
Cell a
4.3096
Å
Cell b
4.3096
Å
Cell c
8.7926
Å
α angle
75.81
°
β angle
75.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl2ZnPd4
Y
1.00 · 12.5%
Al
2.00 · 25.0%
Zn
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.7906
eV/atom
Corrected total energy
-42.3289
eV
Raw total energy
-42.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

YAl2Pd5 YAl2Pd3 YZn3Pd2 AlPd

Computed at

2022-07-12 07:46:00.796889

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: agm004792591).

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 agm004792591
data_agm004792591
_cell_length_a     4.30964
_cell_length_b     4.30964
_cell_length_c     8.79258
_cell_angle_alpha  75.81388
_cell_angle_beta   75.81388
_cell_angle_gamma  60.00000
_cell_volume       135.64517
_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 0.00000 0.00000 1.00000
  Al1 Al 0.75974 0.75974 0.72078 1.00000
  Al2 Al 0.24026 0.24026 0.27922 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.40011 0.40011 0.79967 1.00000
  Pd2 Pd 0.86900 0.86900 0.39301 1.00000
  Pd3 Pd 0.13100 0.13100 0.60699 1.00000
  Pd4 Pd 0.59989 0.59989 0.20033 1.00000
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