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Pt2Rh

Alexandria ALEX

Alex-ID: agm005432501 · Space group: Fd-3m (#227)

Basic Information

Formula
Pt2Rh
Alex-ID
agm005432501
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
99.49
ų
Cell a
5.2011
Å
Cell b
5.2011
Å
Cell c
5.2011
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.3853
eV/atom
Formation energy
0.3749
eV/atom
Corrected total energy
-36.8056
eV
Raw total energy
-36.8056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3287
Total magnetisation
3.7082
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Pt3Rh2 Pt

Computed at

2023-03-21 18:50:34.283727

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: agm005432501).

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 agm005432501
data_agm005432501
_cell_length_a     5.20112
_cell_length_b     5.20112
_cell_length_c     5.20112
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       99.48906
_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 0.12500 0.62500 0.12500 1.00000
  Pt2 Pt 0.12500 0.12500 0.62500 1.00000
  Pt3 Pt 0.62500 0.12500 0.12500 1.00000
  Pt4 Pt 0.12500 0.12500 0.12500 1.00000
  Rh1 Rh 0.75000 0.75000 0.75000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
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