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Pt3Rh8

Alexandria ALEX

Alex-ID: agm050879149 · Space group: C2/m (#12)

Basic Information

Formula
Pt3Rh8
Alex-ID
agm050879149
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.20
ų
Cell a
7.2460
Å
Cell b
7.2460
Å
Cell c
6.1493
Å
α angle
75.17
°
β angle
75.17
°
γ angle
30.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Rh8
Pt
3.00 · 27.3%
Rh
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.0092
eV/atom
Corrected total energy
-77.1768
eV
Raw total energy
-77.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
16.0388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_114_spg12

Decomposition

PtRh6 PtRh2

Computed at

2024-11-13 13:02:55.925916

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: agm050879149).

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 agm050879149
data_agm050879149
_cell_length_a     7.24596
_cell_length_b     7.24596
_cell_length_c     6.14930
_cell_angle_alpha  75.16514
_cell_angle_beta   75.16514
_cell_angle_gamma  30.97721
_cell_volume       160.20408
_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 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.77253 0.77253 0.13926 1.00000
  Pt3 Pt 0.22747 0.22747 0.86074 1.00000
  Rh1 Rh 0.41072 0.41072 0.95601 1.00000
  Rh2 Rh 0.68155 0.68155 0.59291 1.00000
  Rh3 Rh 0.86427 0.86427 0.67806 1.00000
  Rh4 Rh 0.95566 0.95566 0.22451 1.00000
  Rh5 Rh 0.13573 0.13573 0.32194 1.00000
  Rh6 Rh 0.31845 0.31845 0.40709 1.00000
  Rh7 Rh 0.58928 0.58928 0.04399 1.00000
  Rh8 Rh 0.04434 0.04434 0.77549 1.00000
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