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Pt2Rh

Alexandria ALEX

Alex-ID: agm034258358 · Space group: R32 (#155)

Basic Information

Formula
Pt2Rh
Alex-ID
agm034258358
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
91.67
ų
Cell a
5.3961
Å
Cell b
5.3961
Å
Cell c
5.3961
Å
α angle
52.55
°
β angle
52.55
°
γ angle
52.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Rh
Pt
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
0.0770
eV/atom
Corrected total energy
-38.5932
eV
Raw total energy
-38.5932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3204
Total magnetisation
1.4741
μB

Additional Information

Prototype ID

AB2_6455_spg2

Decomposition

Pt3Rh2 Pt

Computed at

2025-04-14 06:28:25

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: agm034258358).

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 agm034258358
data_agm034258358
_cell_length_a     5.39609
_cell_length_b     5.39609
_cell_length_c     5.39609
_cell_angle_alpha  52.54753
_cell_angle_beta   52.54753
_cell_angle_gamma  52.54753
_cell_volume       91.66735
_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
  Pt1 Pt 0.66734 0.00000 0.33266 1.00000
  Pt2 Pt 0.33266 0.66734 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.00000 0.33266 0.66734 1.00000
  Rh1 Rh 0.16655 0.16655 0.16655 1.00000
  Rh2 Rh 0.83345 0.83345 0.83345 1.00000
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