Navigation

HEAS Data Platform · Materials Science Database

Zn2CoPd8

Alexandria ALEX

Alex-ID: agm003523769 · Space group: C2/m (#12)

Basic Information

Formula
Zn2CoPd8
Alex-ID
agm003523769
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.53
ų
Cell a
4.6278
Å
Cell b
6.5075
Å
Cell c
6.5075
Å
α angle
82.62
°
β angle
77.07
°
γ angle
77.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CoPd8
Zn
2.00 · 18.2%
Co
1.00 · 9.1%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3586
eV/atom
Formation energy
0.1117
eV/atom
Corrected total energy
-49.9945
eV
Raw total energy
-49.9945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
10.9800
Total magnetisation
3.0303
μB

Additional Information

Prototype ID

AB2C8_276_spg12

Decomposition

ZnPd8 CoPd3 ZnPd2

Computed at

2022-03-14 23:15:01.544259

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: agm003523769).

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 agm003523769
data_agm003523769
_cell_length_a     4.62776
_cell_length_b     6.50751
_cell_length_c     6.50751
_cell_angle_alpha  82.62480
_cell_angle_beta   77.07330
_cell_angle_gamma  77.07330
_cell_volume       185.53387
_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 0.47328 0.14596 0.14596 1.00000
  Zn2 Zn 0.52672 0.85404 0.85404 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.79686 0.15446 0.67864 1.00000
  Pd2 Pd 0.20314 0.32136 0.84554 1.00000
  Pd3 Pd 0.89707 0.26540 0.26540 1.00000
  Pd4 Pd 0.10293 0.73460 0.73460 1.00000
  Pd5 Pd 0.79686 0.67864 0.15446 1.00000
  Pd6 Pd 0.20314 0.84554 0.32136 1.00000
  Pd7 Pd 0.30025 0.42159 0.42159 1.00000
  Pd8 Pd 0.69975 0.57841 0.57841 1.00000
Get direct link