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Zn4Pt3Rh

Alexandria ALEX

Alex-ID: agm045379498 · Space group: R-3m (#166)

Basic Information

Formula
Zn4Pt3Rh
Alex-ID
agm045379498
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.66
ų
Cell a
7.5013
Å
Cell b
7.5013
Å
Cell c
7.5013
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Pt3Rh
Zn
4.00 · 50.0%
Pt
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.5111
eV/atom
Corrected total energy
-34.8176
eV
Raw total energy
-34.8176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Zn2PtRh ZnPt

Computed at

2025-03-01 00:51:20

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: agm045379498).

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 agm045379498
data_agm045379498
_cell_length_a     7.50129
_cell_length_b     7.50129
_cell_length_c     7.50129
_cell_angle_alpha  33.52292
_cell_angle_beta   33.52292
_cell_angle_gamma  33.52292
_cell_volume       114.66490
_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 0.62380 0.62380 0.62380 1.00000
  Zn2 Zn 0.12611 0.12611 0.12611 1.00000
  Zn3 Zn 0.87389 0.87389 0.87389 1.00000
  Zn4 Zn 0.37620 0.37620 0.37620 1.00000
  Pt1 Pt 0.25023 0.25023 0.25023 1.00000
  Pt2 Pt 0.74977 0.74977 0.74977 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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