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Zn(PdAu2)2

Alexandria ALEX

Alex-ID: agm003441111 · Space group: P2_1/m (#11)

Basic Information

Formula
Zn(PdAu2)2
Alex-ID
agm003441111
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
241.51
ų
Cell a
6.7937
Å
Cell b
5.5312
Å
Cell c
7.3845
Å
α angle
90.00
°
β angle
119.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(PdAu2)2
Zn
2.00 · 14.3%
Pd
4.00 · 28.6%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.1135
eV/atom
Corrected total energy
-51.1358
eV
Raw total energy
-51.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
3.5556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1610_spg11

Decomposition

PdAu17 Zn5Pd6Au ZnPd2Au

Computed at

2022-02-20 07:41:43.076013

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: agm003441111).

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 agm003441111
data_agm003441111
_cell_length_a     6.79372
_cell_length_b     5.53119
_cell_length_c     7.38449
_cell_angle_alpha  90.00000
_cell_angle_beta   119.50233
_cell_angle_gamma  90.00000
_cell_volume       241.50942
_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 0.26926 0.75000 0.32377 1.00000
  Zn2 Zn 0.73074 0.25000 0.67623 1.00000
  Pd1 Pd 0.83113 0.75000 0.06071 1.00000
  Pd2 Pd 0.16887 0.25000 0.93929 1.00000
  Pd3 Pd 0.31788 0.25000 0.37856 1.00000
  Pd4 Pd 0.68212 0.75000 0.62144 1.00000
  Au1 Au 0.57479 0.50157 0.23008 1.00000
  Au2 Au 0.14573 0.75000 0.92447 1.00000
  Au3 Au 0.85427 0.25000 0.07553 1.00000
  Au4 Au 0.57479 0.99843 0.23008 1.00000
  Au5 Au 0.99294 0.25000 0.50782 1.00000
  Au6 Au 0.42521 0.00157 0.76992 1.00000
  Au7 Au 0.42521 0.49843 0.76992 1.00000
  Au8 Au 0.00706 0.75000 0.49218 1.00000
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