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Zn2Pd5Pt2

Alexandria ALEX

Alex-ID: agm009096311 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Pd5Pt2
Alex-ID
agm009096311
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.76
ų
Cell a
4.7779
Å
Cell b
4.7779
Å
Cell c
8.2257
Å
α angle
73.77
°
β angle
73.77
°
γ angle
49.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Pd5Pt2
Zn
2.00 · 22.2%
Pd
5.00 · 55.6%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.2868
eV/atom
Corrected total energy
-43.2777
eV
Raw total energy
-43.2777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
9.6737
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

ZnPd2Pt3 Pd2Pt3 ZnPd2

Computed at

2024-03-21 22:47:15.123566

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: agm009096311).

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 agm009096311
data_agm009096311
_cell_length_a     4.77790
_cell_length_b     4.77790
_cell_length_c     8.22567
_cell_angle_alpha  73.77426
_cell_angle_beta   73.77426
_cell_angle_gamma  49.44708
_cell_volume       135.75657
_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 0.33373 0.33373 0.72031 1.00000
  Zn2 Zn 0.66627 0.66627 0.27969 1.00000
  Pd1 Pd 0.33515 0.33515 0.38937 1.00000
  Pd2 Pd 0.66485 0.66485 0.61063 1.00000
  Pd3 Pd 0.66845 0.66845 0.94548 1.00000
  Pd4 Pd 0.33155 0.33155 0.05452 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00202 0.00202 0.83120 1.00000
  Pt2 Pt 0.99798 0.99798 0.16880 1.00000
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