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ZrCu2Pd5

Alexandria ALEX

Alex-ID: agm005971908 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
ZrCu2Pd5
Alex-ID
agm005971908
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
245.56
ų
Cell a
4.0161
Å
Cell b
5.5427
Å
Cell c
11.0316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu2Pd5
Zr
2.00 · 12.5%
Cu
4.00 · 25.0%
Pd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.3709
eV/atom
Corrected total energy
-91.5993
eV
Raw total energy
-91.5993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
4.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

ZrCu2Pd5

Computed at

2023-08-24 11:42:01

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: agm005971908).

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 agm005971908
data_agm005971908
_cell_length_a     4.01612
_cell_length_b     5.54267
_cell_length_c     11.03162
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.56368
_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 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.27585 0.36765 1.00000
  Cu2 Cu 0.50000 0.72415 0.63235 1.00000
  Cu3 Cu 0.50000 0.22415 0.86765 1.00000
  Cu4 Cu 0.50000 0.77585 0.13235 1.00000
  Pd1 Pd 0.50000 0.26156 0.12018 1.00000
  Pd2 Pd 0.50000 0.73844 0.87982 1.00000
  Pd3 Pd 0.50000 0.76156 0.37982 1.00000
  Pd4 Pd 0.50000 0.23844 0.62018 1.00000
  Pd5 Pd 0.00000 0.97311 0.74277 1.00000
  Pd6 Pd 0.00000 0.02689 0.25723 1.00000
  Pd7 Pd 0.00000 0.47311 0.75723 1.00000
  Pd8 Pd 0.00000 0.52689 0.24277 1.00000
  Pd9 Pd 0.00000 0.50000 0.50000 1.00000
  Pd10 Pd 0.00000 0.00000 0.00000 1.00000
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