Navigation

HEAS Data Platform · Materials Science Database

Zr5Pd2

Alexandria ALEX

Alex-ID: agm009681968 · Space group: C2/m (#12)

Basic Information

Formula
Zr5Pd2
Alex-ID
agm009681968
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.08
ų
Cell a
5.8359
Å
Cell b
5.8359
Å
Cell c
7.8193
Å
α angle
78.82
°
β angle
78.82
°
γ angle
33.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Pd2
Zr
5.00 · 71.4%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.3086
eV/atom
Corrected total energy
-55.2863
eV
Raw total energy
-55.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
7.8461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_209_spg12

Decomposition

Zr2Pd Zr

Computed at

2024-04-06 15:19:42

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: agm009681968).

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 agm009681968
data_agm009681968
_cell_length_a     5.83587
_cell_length_b     5.83587
_cell_length_c     7.81927
_cell_angle_alpha  78.82198
_cell_angle_beta   78.82198
_cell_angle_gamma  33.80154
_cell_volume       145.07689
_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 0.00000 0.50000 1.00000
  Zr2 Zr 0.85880 0.85880 0.90502 1.00000
  Zr3 Zr 0.14120 0.14120 0.09498 1.00000
  Zr4 Zr 0.59169 0.59169 0.78276 1.00000
  Zr5 Zr 0.40831 0.40831 0.21724 1.00000
  Pd1 Pd 0.29844 0.29844 0.63975 1.00000
  Pd2 Pd 0.70156 0.70156 0.36025 1.00000
Get direct link