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PtRh5

Alexandria ALEX

Alex-ID: agm028314973 · Space group: C2/m (#12)

Basic Information

Formula
PtRh5
Alex-ID
agm028314973
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.85
ų
Cell a
6.1084
Å
Cell b
6.1084
Å
Cell c
8.6481
Å
α angle
64.81
°
β angle
115.19
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtRh5
Pt
2.00 · 16.7%
Rh
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.0061
eV/atom
Corrected total energy
-85.7635
eV
Raw total energy
-85.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.8070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1791_spg12

Decomposition

PtRh6 PtRh2

Computed at

2024-11-29 23:34:00.606510

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: agm028314973).

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 agm028314973
data_agm028314973
_cell_length_a     6.10840
_cell_length_b     6.10840
_cell_length_c     8.64808
_cell_angle_alpha  64.80836
_cell_angle_beta   115.19164
_cell_angle_gamma  143.17541
_cell_volume       172.85107
_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 0.16501 0.83499 0.50010 1.00000
  Pt2 Pt 0.83499 0.16501 0.49990 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.58112 0.41888 0.24518 1.00000
  Rh3 Rh 0.66704 0.33296 0.00050 1.00000
  Rh4 Rh 0.33296 0.66704 0.99950 1.00000
  Rh5 Rh 0.41888 0.58112 0.75482 1.00000
  Rh6 Rh 0.08455 0.91545 0.75446 1.00000
  Rh7 Rh 0.75061 0.24939 0.75432 1.00000
  Rh8 Rh 0.24939 0.75061 0.24568 1.00000
  Rh9 Rh 0.91545 0.08455 0.24554 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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