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Zr5Pd6

Alexandria ALEX

Alex-ID: agm005537992 · Space group: Immm (#71)

Basic Information

Formula
Zr5Pd6
Alex-ID
agm005537992
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.43
ų
Cell a
4.5822
Å
Cell b
6.7836
Å
Cell c
7.8563
Å
α angle
115.59
°
β angle
106.97
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Pd6
Zr
5.00 · 45.5%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
-0.4875
eV/atom
Corrected total energy
-79.2603
eV
Raw total energy
-79.2603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
9.8277
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A5B6_70_spg71

Decomposition

ZrPd Zr7Pd10

Computed at

2023-05-29 12:43:19.185508

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: agm005537992).

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 agm005537992
data_agm005537992
_cell_length_a     4.58220
_cell_length_b     6.78357
_cell_length_c     7.85634
_cell_angle_alpha  115.58559
_cell_angle_beta   106.96631
_cell_angle_gamma  89.97361
_cell_volume       208.42778
_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 0.50000 0.00000 1.00000
  Zr2 Zr 0.65177 0.65177 0.30354 1.00000
  Zr3 Zr 0.34823 0.34823 0.69646 1.00000
  Zr4 Zr 0.30443 0.80444 0.60888 1.00000
  Zr5 Zr 0.69557 0.19556 0.39112 1.00000
  Pd1 Pd 0.50005 0.79087 0.00000 1.00000
  Pd2 Pd 0.49995 0.20913 1.00000 1.00000
  Pd3 Pd 0.85513 0.06502 0.71047 1.00000
  Pd4 Pd 0.85533 0.64545 0.71047 1.00000
  Pd5 Pd 0.14487 0.93498 0.28953 1.00000
  Pd6 Pd 0.14467 0.35455 0.28953 1.00000
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