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Zr2Al3Pd

Alexandria ALEX

Alex-ID: agm040869652 · Space group: R-3m (#166)

Basic Information

Formula
Zr2Al3Pd
Alex-ID
agm040869652
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.24
ų
Cell a
5.2297
Å
Cell b
5.2297
Å
Cell c
5.2297
Å
α angle
61.81
°
β angle
61.81
°
γ angle
61.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al3Pd
Zr
2.00 · 33.3%
Al
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.6859
eV/atom
Corrected total energy
-37.6409
eV
Raw total energy
-37.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5448
Total magnetisation
0.3664
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

Zr2Al3Pd

Computed at

2024-11-14 01:04:56.636884

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: agm040869652).

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 agm040869652
data_agm040869652
_cell_length_a     5.22968
_cell_length_b     5.22968
_cell_length_c     5.22968
_cell_angle_alpha  61.81110
_cell_angle_beta   61.81110
_cell_angle_gamma  61.81110
_cell_volume       105.23946
_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
  Zr1 Zr 0.62426 0.62426 0.62426 1.00000
  Zr2 Zr 0.37574 0.37574 0.37574 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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