Navigation

HEAS Data Platform · Materials Science Database

Zn3(CuPt)2

Alexandria ALEX

Alex-ID: agm005556751 · Space group: R-3m (#166)

Basic Information

Formula
Zn3(CuPt)2
Alex-ID
agm005556751
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.55
ų
Cell a
4.2419
Å
Cell b
4.2322
Å
Cell c
7.2281
Å
α angle
90.24
°
β angle
107.00
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(CuPt)2
Zn
3.00 · 42.9%
Cu
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
-0.1336
eV/atom
Corrected total energy
-25.2659
eV
Raw total energy
-25.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
2.9623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_511_spg166

Decomposition

Zn12Pt7 Cu ZnPt

Computed at

2023-06-12 02:06:02.058697

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: agm005556751).

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 agm005556751
data_agm005556751
_cell_length_a     4.24193
_cell_length_b     4.23222
_cell_length_c     7.22809
_cell_angle_alpha  90.24463
_cell_angle_beta   107.00204
_cell_angle_gamma  120.10816
_cell_volume       105.54803
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.49198 0.24547 0.73832 1.00000
  Zn3 Zn 0.50802 0.75453 0.26168 1.00000
  Cu1 Cu 0.24997 0.12574 0.37447 1.00000
  Cu2 Cu 0.75003 0.87426 0.62553 1.00000
  Pt1 Pt 0.76357 0.38204 0.14519 1.00000
  Pt2 Pt 0.23643 0.61796 0.85481 1.00000
Get direct link