Navigation

HEAS Data Platform · Materials Science Database

ZrCu5Pd6

Alexandria ALEX

Alex-ID: agm003676699 · Space group: Cmmm (#65)

Basic Information

Formula
ZrCu5Pd6
Alex-ID
agm003676699
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.14
ų
Cell a
8.2321
Å
Cell b
4.0513
Å
Cell c
6.3340
Å
α angle
71.35
°
β angle
80.93
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu5Pd6
Zr
1.00 · 8.3%
Cu
5.00 · 41.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.2907
eV/atom
Corrected total energy
-63.9931
eV
Raw total energy
-63.9930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

ZrCu2Pd5 Cu2Pd ZrPd3

Computed at

2022-04-09 20:46:46.976259

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: agm003676699).

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 agm003676699
data_agm003676699
_cell_length_a     8.23205
_cell_length_b     4.05132
_cell_length_c     6.33402
_cell_angle_alpha  71.34878
_cell_angle_beta   80.92996
_cell_angle_gamma  60.46676
_cell_volume       174.14434
_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 0.00000 1.00000
  Cu1 Cu 0.50000 0.16334 0.67332 1.00000
  Cu2 Cu 0.00000 0.32679 0.34642 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 1.00000 0.67321 0.65358 1.00000
  Cu5 Cu 0.50000 0.83666 0.32668 1.00000
  Pd1 Pd 0.74245 0.08907 0.33703 1.00000
  Pd2 Pd 0.25755 0.57390 0.33703 1.00000
  Pd3 Pd 0.25595 0.24367 0.00000 1.00000
  Pd4 Pd 0.74405 0.75633 1.00000 1.00000
  Pd5 Pd 0.74245 0.42610 0.66297 1.00000
  Pd6 Pd 0.25755 0.91093 0.66297 1.00000
Get direct link