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Zn3Cd2Pd

Alexandria ALEX

Alex-ID: agm032156316 · Space group: C2/m (#12)

Basic Information

Formula
Zn3Cd2Pd
Alex-ID
agm032156316
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.11
ų
Cell a
5.1519
Å
Cell b
5.1519
Å
Cell c
5.2372
Å
α angle
61.26
°
β angle
118.74
°
γ angle
118.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Cd2Pd
Zn
3.00 · 50.0%
Cd
2.00 · 33.3%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2210
eV/atom
Corrected total energy
-12.2009
eV
Raw total energy
-12.2009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0686
eV
DOS at Fermi level
1.4825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Zn3Pd Cd

Computed at

2025-04-15 11:12:00

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: agm032156316).

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 agm032156316
data_agm032156316
_cell_length_a     5.15192
_cell_length_b     5.15192
_cell_length_c     5.23725
_cell_angle_alpha  61.25671
_cell_angle_beta   118.74329
_cell_angle_gamma  118.68995
_cell_volume       101.11024
_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 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62699 0.37301 0.88255 1.00000
  Cd2 Cd 0.37301 0.62699 0.11745 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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