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Pt7Rh5

Alexandria ALEX

Alex-ID: agm067071022 · Space group: Immm (#71)

Basic Information

Formula
Pt7Rh5
Alex-ID
agm067071022
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.41
ų
Cell a
7.3323
Å
Cell b
7.3323
Å
Cell c
7.3323
Å
α angle
148.98
°
β angle
115.58
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt7Rh5
Pt
7.00 · 58.3%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-79.3184
eV
Raw total energy
-79.3184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.6778
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

A5B7_662_spg71

Decomposition

Pt3Rh2 PtRh2

Computed at

2024-09-25 02:47:05.927916

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: agm067071022).

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 agm067071022
data_agm067071022
_cell_length_a     7.33229
_cell_length_b     7.33229
_cell_length_c     7.33229
_cell_angle_alpha  148.98112
_cell_angle_beta   115.57689
_cell_angle_gamma  73.21869
_cell_volume       180.41161
_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 0.08424 0.83268 0.25155 1.00000
  Pt2 Pt 0.58113 0.83268 0.74845 1.00000
  Pt3 Pt 0.25344 0.50000 0.75344 1.00000
  Pt4 Pt 0.74656 0.50000 0.24656 1.00000
  Pt5 Pt 0.41887 0.16732 0.25155 1.00000
  Pt6 Pt 0.91576 0.16732 0.74845 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16796 0.66796 0.50000 1.00000
  Rh2 Rh 0.33251 0.33251 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.66749 0.66749 0.00000 1.00000
  Rh5 Rh 0.83204 0.33204 0.50000 1.00000
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