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Zn12PtAu4

Alexandria ALEX

Alex-ID: agm099536615 · Space group: Pmm2 (#25)

Basic Information

Formula
Zn12PtAu4
Alex-ID
agm099536615
Elements
3
Sites
17
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
275.23
ų
Cell a
4.2365
Å
Cell b
7.7996
Å
Cell c
8.3296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn12PtAu4
Zn
12.00 · 70.6%
Pt
1.00 · 5.9%
Au
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.0854
eV/atom
Corrected total energy
-35.9881
eV
Raw total energy
-35.9881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0537
eV
DOS at Fermi level
3.8099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Zn2Au Zn3Au Zn3Pt

Computed at

2025-04-21 13:18:22

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: agm099536615).

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 agm099536615
data_agm099536615
_cell_length_a     4.23650
_cell_length_b     7.79963
_cell_length_c     8.32956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.23475
_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 0.15816 0.00000 1.00000
  Zn2 Zn 0.50000 0.95971 0.50000 1.00000
  Zn3 Zn 0.50000 0.49597 0.00000 1.00000
  Zn4 Zn 0.50000 0.49021 0.50000 1.00000
  Zn5 Zn 0.50000 0.71917 0.72379 1.00000
  Zn6 Zn 0.50000 0.71917 0.27621 1.00000
  Zn7 Zn 0.50000 0.22804 0.69849 1.00000
  Zn8 Zn 0.50000 0.22804 0.30151 1.00000
  Zn9 Zn 0.00000 0.67764 0.00000 1.00000
  Zn10 Zn 0.00000 0.76100 0.50000 1.00000
  Zn11 Zn 0.00000 0.32260 0.00000 1.00000
  Zn12 Zn 0.00000 0.16658 0.50000 1.00000
  Pt1 Pt 0.50000 0.84569 0.00000 1.00000
  Au1 Au 0.00000 0.01498 0.79763 1.00000
  Au2 Au 0.00000 0.01498 0.20237 1.00000
  Au3 Au 0.00000 0.46995 0.70099 1.00000
  Au4 Au 0.00000 0.46995 0.29901 1.00000
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