Navigation

HEAS Data Platform · Materials Science Database

Zr2Cu4Pd3

Alexandria ALEX

Alex-ID: agm005654341 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Cu4Pd3
Alex-ID
agm005654341
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.11
ų
Cell a
3.8974
Å
Cell b
4.8745
Å
Cell c
8.3304
Å
α angle
74.10
°
β angle
76.47
°
γ angle
66.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cu4Pd3
Zr
2.00 · 22.2%
Cu
4.00 · 44.4%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-52.4937
eV
Raw total energy
-52.4937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0427
eV
DOS at Fermi level
4.4740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

ZrCuPd ZrCu4Pd ZrPd3

Computed at

2023-06-26 23:53:07.912904

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: agm005654341).

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 agm005654341
data_agm005654341
_cell_length_a     3.89741
_cell_length_b     4.87445
_cell_length_c     8.33035
_cell_angle_alpha  74.09693
_cell_angle_beta   76.47156
_cell_angle_gamma  66.43565
_cell_volume       138.11313
_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 0.33094 0.11107 0.22704 1.00000
  Zr2 Zr 0.66906 0.88893 0.77296 1.00000
  Cu1 Cu 0.66565 0.55988 0.10881 1.00000
  Cu2 Cu 0.99874 0.33848 0.66405 1.00000
  Cu3 Cu 0.00126 0.66152 0.33595 1.00000
  Cu4 Cu 0.33435 0.44012 0.89119 1.00000
  Pd1 Pd 0.33529 0.76608 0.56334 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66471 0.23392 0.43666 1.00000
Get direct link