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ZnCu2NiPt5

Alexandria ALEX

Alex-ID: agm005175869 · Space group: I4/mcm (#140)

Basic Information

Formula
ZnCu2NiPt5
Alex-ID
agm005175869
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
273.16
ų
Cell a
7.0964
Å
Cell b
7.0964
Å
Cell c
7.3894
Å
α angle
118.70
°
β angle
118.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2NiPt5
Zn
2.00 · 11.1%
Cu
4.00 · 22.2%
Ni
2.00 · 11.1%
Pt
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3731
eV/atom
Formation energy
0.1634
eV/atom
Corrected total energy
-88.7036
eV
Raw total energy
-88.7036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.1351
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Zn3CuPt4 ZnPt3 CuPt NiPt

Computed at

2023-01-16 15:23:52.707664

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: agm005175869).

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 agm005175869
data_agm005175869
_cell_length_a     7.09637
_cell_length_b     7.09637
_cell_length_c     7.38935
_cell_angle_alpha  118.69684
_cell_angle_beta   118.69684
_cell_angle_gamma  90.00000
_cell_volume       273.16069
_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 0.25000 0.25000 0.50000 1.00000
  Zn2 Zn 0.75000 0.75000 0.50000 1.00000
  Cu1 Cu 0.10922 0.39078 0.00000 1.00000
  Cu2 Cu 0.60922 0.10922 1.00000 1.00000
  Cu3 Cu 0.39078 0.89078 0.00000 1.00000
  Cu4 Cu 0.89078 0.60922 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.93362 0.43362 0.26614 1.00000
  Pt2 Pt 0.66748 0.16748 0.73386 1.00000
  Pt3 Pt 0.06638 0.56638 0.73386 1.00000
  Pt4 Pt 0.16748 0.06638 0.73386 1.00000
  Pt5 Pt 0.56638 0.66748 0.73386 1.00000
  Pt6 Pt 0.83252 0.93362 0.26614 1.00000
  Pt7 Pt 0.43362 0.33252 0.26614 1.00000
  Pt8 Pt 0.33252 0.83252 0.26614 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
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