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ZnPt4Rh

Alexandria ALEX

Alex-ID: agm005454207 · Space group: F-43m (#216)

Basic Information

Formula
ZnPt4Rh
Alex-ID
agm005454207
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
100.76
ų
Cell a
5.2232
Å
Cell b
5.2232
Å
Cell c
5.2232
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPt4Rh
Zn
1.00 · 16.7%
Pt
4.00 · 66.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3936
eV/atom
Formation energy
0.1834
eV/atom
Corrected total energy
-31.8812
eV
Raw total energy
-31.8812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4170
Total magnetisation
0.9611
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Pt3Rh2 PtRh2 ZnPt3

Computed at

2023-03-22 02:55:21.280939

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: agm005454207).

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 agm005454207
data_agm005454207
_cell_length_a     5.22323
_cell_length_b     5.22323
_cell_length_c     5.22323
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       100.76312
_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
  Pt1 Pt 0.87461 0.37513 0.37513 1.00000
  Pt2 Pt 0.37513 0.37513 0.87461 1.00000
  Pt3 Pt 0.37513 0.87461 0.37513 1.00000
  Pt4 Pt 0.37513 0.37513 0.37513 1.00000
  Rh1 Rh 0.75000 0.75000 0.75000 1.00000
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