Zn(CuPd2)3

Alexandria ALEX

Alex-ID: agm003572088 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula

Zn(CuPd2)3

Alex-ID

agm003572088

Elements

Sites

Space group

Cmc2_1 (#36)

Crystal system

orthorhombic

Volume

298.22

Å³

Cell a

4.7260

Cell b

8.6348

Cell c

8.6348

α angle

122.19

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(CuPd2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.1869

eV/atom

Formation energy

-0.0115

eV/atom

Corrected total energy

-90.0605

Raw total energy

-90.0605

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0122

DOS at Fermi level

14.0512

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

ZnPd8 ZnCu3Pd4 CuPd3

Computed at

2022-03-29 01:12:02.663496

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: agm003572088).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003572088
data_agm003572088
_cell_length_a     4.72597
_cell_length_b     8.63484
_cell_length_c     8.63484
_cell_angle_alpha  122.18719
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.21576
_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 0.16580 0.22064 0.77936 1.00000
  Zn2 Zn 0.66580 0.77936 0.22064 1.00000
  Cu1 Cu 0.43210 0.94790 0.74732 1.00000
  Cu2 Cu 0.93210 0.74732 0.94790 1.00000
  Cu3 Cu 0.11775 0.39334 0.60666 1.00000
  Cu4 Cu 0.61775 0.60666 0.39334 1.00000
  Cu5 Cu 0.93210 0.05210 0.25268 1.00000
  Cu6 Cu 0.43210 0.25268 0.05210 1.00000
  Pd1 Pd 0.04083 0.70721 0.62627 1.00000
  Pd2 Pd 0.54083 0.62627 0.70721 1.00000
  Pd3 Pd 0.33241 0.56043 0.96146 1.00000
  Pd4 Pd 0.83241 0.96146 0.56043 1.00000
  Pd5 Pd 0.42885 0.94096 0.05904 1.00000
  Pd6 Pd 0.66227 0.30655 0.69345 1.00000
  Pd7 Pd 0.16227 0.69345 0.30655 1.00000
  Pd8 Pd 0.92885 0.05904 0.94096 1.00000
  Pd9 Pd 0.33241 0.03854 0.43957 1.00000
  Pd10 Pd 0.83241 0.43957 0.03854 1.00000
  Pd11 Pd 0.04083 0.37373 0.29279 1.00000
  Pd12 Pd 0.54083 0.29279 0.37373 1.00000

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