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Al2Zn2Pd7

Alexandria ALEX

Alex-ID: agm003324399 · Space group: P-1 (#2)

Basic Information

Formula
Al2Zn2Pd7
Alex-ID
agm003324399
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.83
ų
Cell a
6.4264
Å
Cell b
5.6315
Å
Cell c
4.9912
Å
α angle
102.38
°
β angle
95.83
°
γ angle
109.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn2Pd7
Al
2.00 · 18.2%
Zn
2.00 · 18.2%
Pd
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.5762
eV/atom
Corrected total energy
-52.7360
eV
Raw total energy
-52.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
3.9776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_271_spg2

Decomposition

AlZn2Pd5 AlPd2

Computed at

2022-01-24 02:23:40.134436

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: agm003324399).

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 agm003324399
data_agm003324399
_cell_length_a     6.42638
_cell_length_b     5.63155
_cell_length_c     4.99119
_cell_angle_alpha  102.37741
_cell_angle_beta   95.82827
_cell_angle_gamma  109.93716
_cell_volume       162.83331
_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 0.72692 0.56098 0.64706 1.00000
  Al2 Al 0.27308 0.43902 0.35294 1.00000
  Zn1 Zn 0.80572 0.34181 0.06815 1.00000
  Zn2 Zn 0.19428 0.65819 0.93185 1.00000
  Pd1 Pd 0.91306 0.22630 0.54674 1.00000
  Pd2 Pd 0.64001 0.70901 0.21032 1.00000
  Pd3 Pd 0.08694 0.77370 0.45326 1.00000
  Pd4 Pd 0.35999 0.29099 0.78968 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pd6 Pd 0.53906 0.88772 0.72801 1.00000
  Pd7 Pd 0.46094 0.11228 0.27199 1.00000
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