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PtRh5

Alexandria ALEX

Alex-ID: agm003198520 · Space group: Cm (#8)

Basic Information

Formula
PtRh5
Alex-ID
agm003198520
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.84
ų
Cell a
7.2385
Å
Cell b
2.7376
Å
Cell c
5.2309
Å
α angle
74.83
°
β angle
119.51
°
γ angle
100.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtRh5
Pt
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
0.0464
eV/atom
Corrected total energy
-42.5671
eV
Raw total energy
-42.5671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6505
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

PtRh6 PtRh2

Computed at

2021-12-03 04:36:46.430384

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: agm003198520).

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 agm003198520
data_agm003198520
_cell_length_a     7.23846
_cell_length_b     2.73761
_cell_length_c     5.23094
_cell_angle_alpha  74.83052
_cell_angle_beta   119.50876
_cell_angle_gamma  100.90038
_cell_volume       86.84327
_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 0.99962 0.99923 0.00117 1.00000
  Rh1 Rh 0.71978 0.61337 0.49305 1.00000
  Rh2 Rh 0.66244 0.33207 0.99831 1.00000
  Rh3 Rh 0.39058 0.94412 0.50234 1.00000
  Rh4 Rh 0.33664 0.66809 0.00047 1.00000
  Rh5 Rh 0.05760 0.27647 0.50467 1.00000
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