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ZnPd7

Alexandria ALEX

Alex-ID: agm070198445 · Space group: C2/m (#12)

Basic Information

Formula
ZnPd7
Alex-ID
agm070198445
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.31
ų
Cell a
4.8261
Å
Cell b
4.8261
Å
Cell c
7.8744
Å
α angle
65.82
°
β angle
65.82
°
γ angle
47.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPd7
Zn
1.00 · 12.5%
Pd
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.1685
eV/atom
Corrected total energy
-38.9760
eV
Raw total energy
-38.9759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.4438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_21_spg12

Decomposition

ZnPd8 ZnPd2

Computed at

2024-08-05 06:26:28.762368

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: agm070198445).

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 agm070198445
data_agm070198445
_cell_length_a     4.82610
_cell_length_b     4.82610
_cell_length_c     7.87438
_cell_angle_alpha  65.81501
_cell_angle_beta   65.81501
_cell_angle_gamma  47.71635
_cell_volume       121.31077
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.24995 0.24995 0.62839 1.00000
  Pd3 Pd 0.50173 0.50173 0.75529 1.00000
  Pd4 Pd 0.24986 0.24986 0.12271 1.00000
  Pd5 Pd 0.49827 0.49827 0.24471 1.00000
  Pd6 Pd 0.75005 0.75005 0.37161 1.00000
  Pd7 Pd 0.75014 0.75014 0.87729 1.00000
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