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Pt5Rh3

Alexandria ALEX

Alex-ID: agm047760068 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt5Rh3
Alex-ID
agm047760068
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.85
ų
Cell a
5.5475
Å
Cell b
5.5475
Å
Cell c
5.5475
Å
α angle
119.93
°
β angle
119.93
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt5Rh3
Pt
5.00 · 62.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-52.3817
eV
Raw total energy
-52.3817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8843
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B5_12_spg166

Decomposition

Pt3Rh2 Pt

Computed at

2024-09-25 02:32:08.327070

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: agm047760068).

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 agm047760068
data_agm047760068
_cell_length_a     5.54745
_cell_length_b     5.54745
_cell_length_c     5.54745
_cell_angle_alpha  119.92678
_cell_angle_beta   119.92678
_cell_angle_gamma  90.12687
_cell_volume       120.84950
_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 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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