Navigation

HEAS Data Platform · Materials Science Database

Pt3Rh

Alexandria ALEX

Alex-ID: agm008155441 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt3Rh
Alex-ID
agm008155441
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.20
ų
Cell a
8.3219
Å
Cell b
8.3219
Å
Cell c
8.3219
Å
α angle
152.56
°
β angle
152.56
°
γ angle
39.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Rh
Pt
6.00 · 75.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-51.1025
eV
Raw total energy
-51.1025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.1402
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Pt3Rh2 Pt

Computed at

2024-04-10 14:31:17.443854

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: agm008155441).

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 agm008155441
data_agm008155441
_cell_length_a     8.32186
_cell_length_b     8.32186
_cell_length_c     8.32186
_cell_angle_alpha  152.55578
_cell_angle_beta   152.55578
_cell_angle_gamma  39.20223
_cell_volume       122.20056
_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 0.50000 0.50000 1.00000
  Pt2 Pt 0.12503 0.12503 0.00000 1.00000
  Pt3 Pt 0.87497 0.87497 0.00000 1.00000
  Pt4 Pt 0.25000 0.75000 0.50000 1.00000
  Pt5 Pt 0.75000 0.25000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.37492 0.37492 0.00000 1.00000
  Rh2 Rh 0.62508 0.62508 0.00000 1.00000
Get direct link