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Zn(CuPt)3

Alexandria ALEX

Alex-ID: agm005990095 · Space group: Cmmm (#65)

Basic Information

Formula
Zn(CuPt)3
Alex-ID
agm005990095
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.53
ų
Cell a
6.0013
Å
Cell b
6.0013
Å
Cell c
5.7621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CuPt)3
Zn
2.00 · 14.3%
Cu
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.1069
eV/atom
Corrected total energy
-65.5404
eV
Raw total energy
-65.5404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.8293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

Zn3CuPt4 Cu3Pt CuPt

Computed at

2023-08-04 22:01:37.802696

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: agm005990095).

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 agm005990095
data_agm005990095
_cell_length_a     6.00132
_cell_length_b     6.00132
_cell_length_c     5.76208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.09402
_cell_volume       207.52582
_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 0.27054 0.27054 0.99986 1.00000
  Zn2 Zn 0.72946 0.72946 0.00014 1.00000
  Cu1 Cu 0.28263 0.28263 0.50016 1.00000
  Cu2 Cu 0.27631 0.72369 0.50000 1.00000
  Cu3 Cu 0.72369 0.27631 0.50000 1.00000
  Cu4 Cu 0.27014 0.72986 1.00000 1.00000
  Cu5 Cu 0.72986 0.27014 0.00000 1.00000
  Cu6 Cu 0.71737 0.71737 0.49984 1.00000
  Pt1 Pt 0.99996 0.99996 0.74540 1.00000
  Pt2 Pt 0.49993 0.00007 0.25160 1.00000
  Pt3 Pt 0.00007 0.49993 0.25160 1.00000
  Pt4 Pt 0.50007 0.99993 0.74840 1.00000
  Pt5 Pt 0.99993 0.50007 0.74840 1.00000
  Pt6 Pt 0.00004 0.00004 0.25460 1.00000
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