Navigation

HEAS Data Platform · Materials Science Database

Zn2NiPt5Rh

Alexandria ALEX

Alex-ID: agm005175920 · Space group: I4/mcm (#140)

Basic Information

Formula
Zn2NiPt5Rh
Alex-ID
agm005175920
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
284.61
ų
Cell a
6.2308
Å
Cell b
6.2308
Å
Cell c
8.5531
Å
α angle
111.36
°
β angle
111.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2NiPt5Rh
Zn
4.00 · 22.2%
Ni
2.00 · 11.1%
Pt
10.00 · 55.6%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4471
eV/atom
Formation energy
0.1698
eV/atom
Corrected total energy
-89.2078
eV
Raw total energy
-89.2078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
19.5198
Total magnetisation
2.2554
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Zn3Pt5 PtRh6 ZnPt3 NiPt

Computed at

2023-01-16 16:17:01.083602

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: agm005175920).

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 agm005175920
data_agm005175920
_cell_length_a     6.23078
_cell_length_b     6.23078
_cell_length_c     8.55310
_cell_angle_alpha  111.36087
_cell_angle_beta   111.36087
_cell_angle_gamma  90.00000
_cell_volume       284.60990
_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 0.13069 0.36931 0.00000 1.00000
  Zn2 Zn 0.63069 0.13069 0.00000 1.00000
  Zn3 Zn 0.36931 0.86931 1.00000 1.00000
  Zn4 Zn 0.86931 0.63069 0.00000 1.00000
  Ni1 Ni 0.25000 0.25000 0.50000 1.00000
  Ni2 Ni 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.90770 0.40770 0.29835 1.00000
  Pt2 Pt 0.60935 0.10935 0.70165 1.00000
  Pt3 Pt 0.09230 0.59230 0.70165 1.00000
  Pt4 Pt 0.10935 0.09230 0.70165 1.00000
  Pt5 Pt 0.59230 0.60935 0.70165 1.00000
  Pt6 Pt 0.89065 0.90770 0.29835 1.00000
  Pt7 Pt 0.40770 0.39065 0.29835 1.00000
  Pt8 Pt 0.39065 0.89065 0.29835 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
Get direct link