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Pt6Rh5

Alexandria ALEX

Alex-ID: agm024536051 · Space group: C2/m (#12)

Basic Information

Formula
Pt6Rh5
Alex-ID
agm024536051
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.64
ų
Cell a
9.1753
Å
Cell b
9.1753
Å
Cell c
6.7765
Å
α angle
75.80
°
β angle
75.80
°
γ angle
17.33
°

Composition

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

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-73.3185
eV
Raw total energy
-73.3185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5472
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

A5B6_504_spg71

Decomposition

Pt3Rh2 PtRh2

Computed at

2024-11-01 03:37:07.125119

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: agm024536051).

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 agm024536051
data_agm024536051
_cell_length_a     9.17532
_cell_length_b     9.17532
_cell_length_c     6.77647
_cell_angle_alpha  75.80047
_cell_angle_beta   75.80047
_cell_angle_gamma  17.33273
_cell_volume       164.64450
_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 0.68233 0.68233 0.54635 1.00000
  Pt2 Pt 0.04526 0.04526 0.64152 1.00000
  Pt3 Pt 0.31767 0.31767 0.45365 1.00000
  Pt4 Pt 0.95474 0.95474 0.35848 1.00000
  Pt5 Pt 0.59293 0.59293 0.26657 1.00000
  Pt6 Pt 0.40707 0.40707 0.73343 1.00000
  Rh1 Rh 0.13774 0.13774 0.90959 1.00000
  Rh2 Rh 0.86226 0.86226 0.09041 1.00000
  Rh3 Rh 0.22910 0.22910 0.17540 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.77090 0.77090 0.82460 1.00000
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