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Pt6Rh5

Alexandria ALEX

Alex-ID: agm036612376 · Space group: P-1 (#2)

Basic Information

Formula
Pt6Rh5
Alex-ID
agm036612376
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.87
ų
Cell a
4.7987
Å
Cell b
6.1808
Å
Cell c
6.1935
Å
α angle
107.44
°
β angle
105.07
°
γ angle
97.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt6Rh5
Pt
6.00 · 54.5%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-73.2155
eV
Raw total energy
-73.2155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6279
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A5B6_639_spg1

Decomposition

Pt3Rh2 PtRh2

Computed at

2024-10-26 01:24:25.248700

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: agm036612376).

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 agm036612376
data_agm036612376
_cell_length_a     4.79867
_cell_length_b     6.18084
_cell_length_c     6.19346
_cell_angle_alpha  107.43676
_cell_angle_beta   105.07223
_cell_angle_gamma  97.45321
_cell_volume       164.87240
_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 0.54397 0.91067 0.18659 1.00000
  Pt2 Pt 0.18260 0.63567 0.72381 1.00000
  Pt3 Pt 0.45603 0.08933 0.81341 1.00000
  Pt4 Pt 0.81740 0.36433 0.27619 1.00000
  Pt5 Pt 0.72987 0.54769 0.90661 1.00000
  Pt6 Pt 0.27013 0.45231 0.09339 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.36179 0.27024 0.45468 1.00000
  Rh3 Rh 0.63821 0.72976 0.54532 1.00000
  Rh4 Rh 0.91126 0.17802 0.63476 1.00000
  Rh5 Rh 0.08874 0.82198 0.36524 1.00000
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