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Pt5Rh6

Alexandria ALEX

Alex-ID: agm029465601 · Space group: P-1 (#2)

Basic Information

Formula
Pt5Rh6
Alex-ID
agm029465601
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.26
ų
Cell a
4.7676
Å
Cell b
4.7825
Å
Cell c
7.3081
Å
α angle
96.25
°
β angle
90.00
°
γ angle
99.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt5Rh6
Pt
5.00 · 45.5%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-74.5522
eV
Raw total energy
-74.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
18.7927
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A5B6_74_spg12

Decomposition

Pt3Rh2 PtRh2

Computed at

2024-10-26 01:23:59.893666

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: agm029465601).

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 agm029465601
data_agm029465601
_cell_length_a     4.76756
_cell_length_b     4.78246
_cell_length_c     7.30809
_cell_angle_alpha  96.25421
_cell_angle_beta   90.00022
_cell_angle_gamma  99.66511
_cell_volume       163.25819
_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 0.63436 0.82081 0.27483 1.00000
  Pt2 Pt 0.36564 0.17919 0.72517 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.09024 0.54478 0.18562 1.00000
  Pt5 Pt 0.90976 0.45522 0.81438 1.00000
  Rh1 Rh 0.81776 0.90609 0.63339 1.00000
  Rh2 Rh 0.45583 0.72666 0.90814 1.00000
  Rh3 Rh 0.18224 0.09391 0.36661 1.00000
  Rh4 Rh 0.54417 0.27334 0.09186 1.00000
  Rh5 Rh 0.27368 0.63670 0.54520 1.00000
  Rh6 Rh 0.72632 0.36330 0.45480 1.00000
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