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ZnCu5Pt

Alexandria ALEX

Alex-ID: agm003758564 · Space group: C2/c (#15)

Basic Information

Formula
ZnCu5Pt
Alex-ID
agm003758564
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
185.80
ų
Cell a
4.6203
Å
Cell b
4.6203
Å
Cell c
9.4610
Å
α angle
76.94
°
β angle
76.94
°
γ angle
100.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu5Pt
Zn
2.00 · 14.3%
Cu
10.00 · 71.4%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-55.8735
eV
Raw total energy
-55.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
4.5535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

Cu ZnPt

Computed at

2022-04-19 16:37:03.659854

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: agm003758564).

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 agm003758564
data_agm003758564
_cell_length_a     4.62032
_cell_length_b     4.62032
_cell_length_c     9.46104
_cell_angle_alpha  76.94146
_cell_angle_beta   76.94146
_cell_angle_gamma  100.47667
_cell_volume       185.79585
_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 0.11343 0.88657 0.25000 1.00000
  Zn2 Zn 0.88657 0.11343 0.75000 1.00000
  Cu1 Cu 0.57991 0.00669 0.35076 1.00000
  Cu2 Cu 0.24184 0.53348 0.54451 1.00000
  Cu3 Cu 0.00669 0.57991 0.85076 1.00000
  Cu4 Cu 0.47226 0.52774 0.25000 1.00000
  Cu5 Cu 0.46652 0.75816 0.95549 1.00000
  Cu6 Cu 0.53348 0.24184 0.04451 1.00000
  Cu7 Cu 0.52774 0.47226 0.75000 1.00000
  Cu8 Cu 0.99331 0.42009 0.14924 1.00000
  Cu9 Cu 0.75816 0.46652 0.45549 1.00000
  Cu10 Cu 0.42009 0.99331 0.64924 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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