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ZnCu2Pt5Rh

Alexandria ALEX

Alex-ID: agm005175886 · Space group: I4/mcm (#140)

Basic Information

Formula
ZnCu2Pt5Rh
Alex-ID
agm005175886
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
283.53
ų
Cell a
7.2486
Å
Cell b
7.2486
Å
Cell c
7.4425
Å
α angle
119.14
°
β angle
119.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2Pt5Rh
Zn
2.00 · 11.1%
Cu
4.00 · 22.2%
Pt
10.00 · 55.6%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4199
eV/atom
Formation energy
0.2213
eV/atom
Corrected total energy
-90.7965
eV
Raw total energy
-90.7965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
24.1109
Total magnetisation
0.0110
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Zn3CuPt4 PtRh6 ZnPt3 CuPt

Computed at

2023-01-20 00:55:35.417809

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: agm005175886).

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 agm005175886
data_agm005175886
_cell_length_a     7.24857
_cell_length_b     7.24857
_cell_length_c     7.44250
_cell_angle_alpha  119.14173
_cell_angle_beta   119.14173
_cell_angle_gamma  90.00000
_cell_volume       283.53040
_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 0.10574 0.39426 0.00000 1.00000
  Cu2 Cu 0.60574 0.10574 1.00000 1.00000
  Cu3 Cu 0.39426 0.89426 0.00000 1.00000
  Cu4 Cu 0.89426 0.60574 0.00000 1.00000
  Pt1 Pt 0.92430 0.42430 0.25984 1.00000
  Pt2 Pt 0.66445 0.16445 0.74016 1.00000
  Pt3 Pt 0.07570 0.57570 0.74016 1.00000
  Pt4 Pt 0.16445 0.07570 0.74016 1.00000
  Pt5 Pt 0.57570 0.66445 0.74016 1.00000
  Pt6 Pt 0.83555 0.92430 0.25984 1.00000
  Pt7 Pt 0.42430 0.33555 0.25984 1.00000
  Pt8 Pt 0.33555 0.83555 0.25984 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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