Navigation

HEAS Data Platform · Materials Science Database

PtRh8

Alexandria ALEX

Alex-ID: agm069252872 · Space group: C2/m (#12)

Basic Information

Formula
PtRh8
Alex-ID
agm069252872
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.96
ų
Cell a
4.7207
Å
Cell b
4.7207
Å
Cell c
8.1892
Å
α angle
73.22
°
β angle
73.22
°
γ angle
48.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtRh8
Pt
1.00 · 11.1%
Rh
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-64.9187
eV
Raw total energy
-64.9187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.7407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_57_spg69

Decomposition

PtRh19 PtRh6

Computed at

2024-11-13 13:03:24.529559

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: agm069252872).

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 agm069252872
data_agm069252872
_cell_length_a     4.72074
_cell_length_b     4.72074
_cell_length_c     8.18921
_cell_angle_alpha  73.21572
_cell_angle_beta   73.21572
_cell_angle_gamma  48.14601
_cell_volume       128.95656
_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 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33117 0.33117 0.72455 1.00000
  Rh2 Rh 0.66883 0.66883 0.27545 1.00000
  Rh3 Rh 0.66689 0.66689 0.94425 1.00000
  Rh4 Rh 0.33311 0.33311 0.05575 1.00000
  Rh5 Rh 0.00065 0.00065 0.16396 1.00000
  Rh6 Rh 0.33396 0.33396 0.38692 1.00000
  Rh7 Rh 0.99935 0.99935 0.83604 1.00000
  Rh8 Rh 0.66604 0.66604 0.61308 1.00000
Get direct link