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Zr2NbAl5Pd2

Alexandria ALEX

Alex-ID: agm005143544 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2NbAl5Pd2
Alex-ID
agm005143544
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
347.36
ų
Cell a
4.0857
Å
Cell b
9.2204
Å
Cell c
9.2204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NbAl5Pd2
Zr
4.00 · 20.0%
Nb
2.00 · 10.0%
Al
10.00 · 50.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.5604
eV/atom
Corrected total energy
-123.7667
eV
Raw total energy
-123.7667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Nb2Al3Pd Zr2Al3Pd AlPd

Computed at

2022-07-14 11:37:00.987100

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: agm005143544).

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 agm005143544
data_agm005143544
_cell_length_a     4.08574
_cell_length_b     9.22045
_cell_length_c     9.22045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.35568
_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 0.68049 0.18049 1.00000
  Zr2 Zr 0.00000 0.31951 0.81951 1.00000
  Zr3 Zr 0.00000 0.18049 0.31951 1.00000
  Zr4 Zr 0.00000 0.81951 0.68049 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.20563 0.05880 1.00000
  Al2 Al 0.50000 0.79437 0.94120 1.00000
  Al3 Al 0.50000 0.05880 0.79437 1.00000
  Al4 Al 0.50000 0.70563 0.44120 1.00000
  Al5 Al 0.50000 0.94120 0.20563 1.00000
  Al6 Al 0.50000 0.29437 0.55880 1.00000
  Al7 Al 0.50000 0.55880 0.70563 1.00000
  Al8 Al 0.50000 0.44120 0.29437 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.11757 0.61757 1.00000
  Pd2 Pd 0.00000 0.88243 0.38243 1.00000
  Pd3 Pd 0.00000 0.61757 0.88243 1.00000
  Pd4 Pd 0.00000 0.38243 0.11757 1.00000
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