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Pt4Rh5

Alexandria ALEX

Alex-ID: agm010022920 · Space group: C2/m (#12)

Basic Information

Formula
Pt4Rh5
Alex-ID
agm010022920
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.50
ų
Cell a
6.1612
Å
Cell b
6.1612
Å
Cell c
6.1703
Å
α angle
72.68
°
β angle
72.68
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4Rh5
Pt
4.00 · 44.4%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-61.1001
eV
Raw total energy
-61.1001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.8159
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

A4B5_725_spg2

Decomposition

Pt3Rh2 PtRh2

Computed at

2024-05-05 09:53:56.976836

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: agm010022920).

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 agm010022920
data_agm010022920
_cell_length_a     6.16115
_cell_length_b     6.16115
_cell_length_c     6.17033
_cell_angle_alpha  72.68379
_cell_angle_beta   72.68379
_cell_angle_gamma  36.88856
_cell_volume       133.49583
_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 0.55659 0.55659 0.17296 1.00000
  Pt2 Pt 0.44341 0.44341 0.82704 1.00000
  Pt3 Pt 0.88605 0.88605 0.16922 1.00000
  Pt4 Pt 0.11395 0.11395 0.83078 1.00000
  Rh1 Rh 0.66818 0.66818 0.49984 1.00000
  Rh2 Rh 0.33182 0.33182 0.50016 1.00000
  Rh3 Rh 0.77837 0.77837 0.82841 1.00000
  Rh4 Rh 0.22163 0.22163 0.17159 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
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