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Zr2Al5Fe2Pd

Alexandria ALEX

Alex-ID: agm005143697 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2Al5Fe2Pd
Alex-ID
agm005143697
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
315.80
ų
Cell a
3.9919
Å
Cell b
8.8943
Å
Cell c
8.8943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al5Fe2Pd
Zr
4.00 · 20.0%
Al
10.00 · 50.0%
Fe
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-0.4493
eV/atom
Corrected total energy
-124.8703
eV
Raw total energy
-124.8703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
17.3292
Total magnetisation
2.5601
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Zr6Al16Pd7 Zr(AlFe)6 Zr2Al3Pd ZrAl2

Computed at

2022-07-14 11:28:19.245000

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: agm005143697).

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 agm005143697
data_agm005143697
_cell_length_a     3.99193
_cell_length_b     8.89431
_cell_length_c     8.89431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.79680
_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 0.00000 0.67696 0.17696 1.00000
  Zr2 Zr 0.00000 0.32304 0.82304 1.00000
  Zr3 Zr 0.00000 0.17696 0.32304 1.00000
  Zr4 Zr 0.00000 0.82304 0.67696 1.00000
  Al1 Al 0.50000 0.20985 0.06675 1.00000
  Al2 Al 0.50000 0.79015 0.93325 1.00000
  Al3 Al 0.50000 0.06675 0.79015 1.00000
  Al4 Al 0.50000 0.70985 0.43325 1.00000
  Al5 Al 0.50000 0.93325 0.20985 1.00000
  Al6 Al 0.50000 0.29015 0.56675 1.00000
  Al7 Al 0.50000 0.56675 0.70985 1.00000
  Al8 Al 0.50000 0.43325 0.29015 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.11604 0.61604 1.00000
  Fe2 Fe 0.00000 0.88396 0.38396 1.00000
  Fe3 Fe 0.00000 0.61604 0.88396 1.00000
  Fe4 Fe 0.00000 0.38396 0.11604 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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