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Zn3Si3Pt2

Alexandria ALEX

Alex-ID: agm009669331 · Space group: Cmcm (#63)

Basic Information

Formula
Zn3Si3Pt2
Alex-ID
agm009669331
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.25
ų
Cell a
4.8445
Å
Cell b
4.8445
Å
Cell c
15.2121
Å
α angle
89.99
°
β angle
89.99
°
γ angle
45.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Si3Pt2
Zn
6.00 · 37.5%
Si
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.2942
eV/atom
Corrected total energy
-69.2667
eV
Raw total energy
-69.2667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.0831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

ZnSi5Pt3 Zn11Pt2 Si

Computed at

2024-03-21 17:58:50.733243

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: agm009669331).

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 agm009669331
data_agm009669331
_cell_length_a     4.84451
_cell_length_b     4.84451
_cell_length_c     15.21214
_cell_angle_alpha  89.99246
_cell_angle_beta   89.99246
_cell_angle_gamma  45.86872
_cell_volume       256.24841
_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 0.92577 0.92577 0.14219 1.00000
  Zn2 Zn 0.07425 0.07425 0.64213 1.00000
  Zn3 Zn 0.92575 0.92575 0.35787 1.00000
  Zn4 Zn 0.07423 0.07423 0.85781 1.00000
  Zn5 Zn 0.62618 0.62618 0.25016 1.00000
  Zn6 Zn 0.37382 0.37382 0.74984 1.00000
  Si1 Si 0.62853 0.62853 0.02169 1.00000
  Si2 Si 0.37145 0.37145 0.52164 1.00000
  Si3 Si 0.62855 0.62855 0.47836 1.00000
  Si4 Si 0.37147 0.37147 0.97831 1.00000
  Si5 Si 0.34487 0.34487 0.24999 1.00000
  Si6 Si 0.65513 0.65513 0.75001 1.00000
  Pt1 Pt 0.79062 0.79062 0.60975 1.00000
  Pt2 Pt 0.20939 0.20939 0.10976 1.00000
  Pt3 Pt 0.79061 0.79061 0.89024 1.00000
  Pt4 Pt 0.20938 0.20938 0.39025 1.00000
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