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Zn(PtRh)2

Alexandria ALEX

Alex-ID: agm005872080 · Space group: C2/m (#12)

Basic Information

Formula
Zn(PtRh)2
Alex-ID
agm005872080
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.49
ų
Cell a
6.1447
Å
Cell b
4.7596
Å
Cell c
4.7597
Å
α angle
131.70
°
β angle
130.19
°
γ angle
49.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(PtRh)2
Zn
1.00 · 20.0%
Pt
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.1875
eV/atom
Corrected total energy
-29.0949
eV
Raw total energy
-29.0949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.5590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2200_spg71

Decomposition

Zn3Pt5 PtRh6

Computed at

2023-08-04 14:55:21.118039

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: agm005872080).

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 agm005872080
data_agm005872080
_cell_length_a     6.14475
_cell_length_b     4.75963
_cell_length_c     4.75968
_cell_angle_alpha  131.69765
_cell_angle_beta   130.18539
_cell_angle_gamma  49.81450
_cell_volume       73.49051
_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 0.60202 0.79656 0.20341 1.00000
  Pt2 Pt 0.39798 0.20344 0.79659 1.00000
  Rh1 Rh 0.19919 0.60602 0.39408 1.00000
  Rh2 Rh 0.80081 0.39398 0.60592 1.00000
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