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Zn(AsPd4)2

Alexandria ALEX

Alex-ID: agm003522239 · Space group: C2/m (#12)

Basic Information

Formula
Zn(AsPd4)2
Alex-ID
agm003522239
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.66
ų
Cell a
4.4937
Å
Cell b
6.6554
Å
Cell c
6.6554
Å
α angle
112.44
°
β angle
99.51
°
γ angle
99.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(AsPd4)2
Zn
1.00 · 9.1%
As
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.3360
eV/atom
Corrected total energy
-55.8156
eV
Raw total energy
-55.8156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
4.8793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

AsPd3 ZnAsPd5

Computed at

2022-03-18 16:53:59.048511

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: agm003522239).

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 agm003522239
data_agm003522239
_cell_length_a     4.49366
_cell_length_b     6.65542
_cell_length_c     6.65542
_cell_angle_alpha  112.44002
_cell_angle_beta   99.51305
_cell_angle_gamma  99.51305
_cell_volume       175.65747
_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 0.00000 1.00000
  As1 As 0.00000 0.32080 0.67920 1.00000
  As2 As 0.00000 0.67920 0.32080 1.00000
  Pd1 Pd 0.90434 0.92794 0.67962 1.00000
  Pd2 Pd 0.90434 0.67962 0.92794 1.00000
  Pd3 Pd 0.32709 0.62787 0.62787 1.00000
  Pd4 Pd 0.50000 0.76622 0.23378 1.00000
  Pd5 Pd 0.50000 0.23378 0.76622 1.00000
  Pd6 Pd 0.67291 0.37213 0.37213 1.00000
  Pd7 Pd 0.09566 0.32038 0.07206 1.00000
  Pd8 Pd 0.09566 0.07206 0.32038 1.00000
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