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Zn6PdPt2

Alexandria ALEX

Alex-ID: agm003487705 · Space group: Immm (#71)

Basic Information

Formula
Zn6PdPt2
Alex-ID
agm003487705
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.66
ų
Cell a
4.2773
Å
Cell b
5.8352
Å
Cell c
7.3957
Å
α angle
113.23
°
β angle
108.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6PdPt2
Zn
6.00 · 66.7%
Pd
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.3063
eV/atom
Corrected total energy
-27.7954
eV
Raw total energy
-27.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
2.5384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Zn6Pd5Pt Zn2Pt Zn3Pt

Computed at

2022-03-12 12:50:59.379381

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: agm003487705).

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 agm003487705
data_agm003487705
_cell_length_a     4.27734
_cell_length_b     5.83518
_cell_length_c     7.39573
_cell_angle_alpha  113.23455
_cell_angle_beta   108.07019
_cell_angle_gamma  90.00000
_cell_volume       159.66361
_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 0.16590 0.41825 0.33511 1.00000
  Zn2 Zn 0.83410 0.08314 0.66489 1.00000
  Zn3 Zn 0.83410 0.58175 0.66489 1.00000
  Zn4 Zn 0.50000 0.24882 1.00000 1.00000
  Zn5 Zn 0.16590 0.91686 0.33511 1.00000
  Zn6 Zn 0.50000 0.75118 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66390 0.66587 0.33173 1.00000
  Pt2 Pt 0.33610 0.33413 0.66827 1.00000
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