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ZrCuPd

Alexandria ALEX

Alex-ID: agm070164489 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
ZrCuPd
Alex-ID
agm070164489
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
149.56
ų
Cell a
7.1766
Å
Cell b
7.1766
Å
Cell c
3.3530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCuPd
Zr
3.00 · 33.3%
Cu
3.00 · 33.3%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.4079
eV/atom
Corrected total energy
-57.3735
eV
Raw total energy
-57.3735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7362_spg189

Decomposition

ZrCuPd

Computed at

2024-07-21 06:36:34.881390

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: agm070164489).

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 agm070164489
data_agm070164489
_cell_length_a     7.17662
_cell_length_b     7.17662
_cell_length_c     3.35301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.55645
_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 0.61030 0.50000 1.00000
  Zr2 Zr 0.61030 0.00000 0.50000 1.00000
  Zr3 Zr 0.38970 0.38970 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.33333 0.66667 0.00000 1.00000
  Cu3 Cu 0.66667 0.33333 0.00000 1.00000
  Pd1 Pd 0.72565 0.72565 0.00000 1.00000
  Pd2 Pd 0.27435 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.27435 0.00000 1.00000
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