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Zn10PtAu4

Alexandria ALEX

Alex-ID: agm006010477 · Space group: R-3m (#166)

Basic Information

Formula
Zn10PtAu4
Alex-ID
agm006010477
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
279.07
ų
Cell a
4.4595
Å
Cell b
4.4595
Å
Cell c
16.4071
Å
α angle
82.19
°
β angle
82.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn10PtAu4
Zn
10.00 · 66.7%
Pt
1.00 · 6.7%
Au
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.1819
eV/atom
Corrected total energy
-34.7087
eV
Raw total energy
-34.7087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Zn2Au Zn3Pt ZnAu

Computed at

2023-08-08 20:40:45.285474

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: agm006010477).

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 agm006010477
data_agm006010477
_cell_length_a     4.45945
_cell_length_b     4.45945
_cell_length_c     16.40708
_cell_angle_alpha  82.18933
_cell_angle_beta   82.18933
_cell_angle_gamma  60.00000
_cell_volume       279.06870
_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 0.94749 0.94749 0.15753 1.00000
  Zn2 Zn 0.14515 0.14515 0.56455 1.00000
  Zn3 Zn 0.54615 0.54615 0.36155 1.00000
  Zn4 Zn 0.34285 0.34285 0.97145 1.00000
  Zn5 Zn 0.74479 0.74479 0.76564 1.00000
  Zn6 Zn 0.65715 0.65715 0.02855 1.00000
  Zn7 Zn 0.85485 0.85485 0.43545 1.00000
  Zn8 Zn 0.25521 0.25521 0.23436 1.00000
  Zn9 Zn 0.05251 0.05251 0.84247 1.00000
  Zn10 Zn 0.45385 0.45385 0.63845 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.39903 0.39903 0.80290 1.00000
  Au2 Au 0.79983 0.79983 0.60050 1.00000
  Au3 Au 0.20017 0.20017 0.39950 1.00000
  Au4 Au 0.60097 0.60097 0.19710 1.00000
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