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Zn3Cu2Pd7

Alexandria ALEX

Alex-ID: agm005604559 · Space group: Cmmm (#65)

Basic Information

Formula
Zn3Cu2Pd7
Alex-ID
agm005604559
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.27
ų
Cell a
4.2660
Å
Cell b
4.3796
Å
Cell c
10.5759
Å
α angle
77.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Cu2Pd7
Zn
3.00 · 25.0%
Cu
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1959
eV/atom
Formation energy
-0.1754
eV/atom
Corrected total energy
-50.6095
eV
Raw total energy
-50.6095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
5.9267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_107_spg65

Decomposition

ZnPd2 ZnCu2Pd3

Computed at

2023-06-15 15:39:07.771798

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: agm005604559).

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 agm005604559
data_agm005604559
_cell_length_a     4.26604
_cell_length_b     4.37963
_cell_length_c     10.57589
_cell_angle_alpha  77.99486
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.27461
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.84886 0.30166 1.00000
  Zn3 Zn 0.00000 0.15114 0.69834 1.00000
  Cu1 Cu 0.50000 0.34741 0.30644 1.00000
  Cu2 Cu 0.50000 0.65259 0.69356 1.00000
  Pd1 Pd 0.50000 0.78342 0.43350 1.00000
  Pd2 Pd 0.50000 0.21658 0.56650 1.00000
  Pd3 Pd 0.00000 0.42083 0.15849 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.00000 0.57917 0.84151 1.00000
  Pd6 Pd 0.50000 0.07930 0.83975 1.00000
  Pd7 Pd 0.50000 0.92070 0.16025 1.00000
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