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Re(PtRh)3

Alexandria ALEX

Alex-ID: agm005990358 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Re(PtRh)3
Alex-ID
agm005990358
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.81
ų
Cell a
5.3769
Å
Cell b
5.3769
Å
Cell c
7.8140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(PtRh)3
Re
2.00 · 14.3%
Pt
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2775
eV/atom
Formation energy
0.1767
eV/atom
Corrected total energy
-103.0598
eV
Raw total energy
-103.0598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.2147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Re2Pt4Rh3 RePt5Rh6

Computed at

2023-08-07 21:29:39.934194

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: agm005990358).

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 agm005990358
data_agm005990358
_cell_length_a     5.37693
_cell_length_b     5.37693
_cell_length_c     7.81399
_cell_angle_alpha  89.99972
_cell_angle_beta   89.99971
_cell_angle_gamma  88.29103
_cell_volume       225.81264
_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
  Re1 Re 0.22873 0.22873 1.00000 1.00000
  Re2 Re 0.77127 0.77127 0.00000 1.00000
  Pt1 Pt 1.00000 1.00000 0.75133 1.00000
  Pt2 Pt 0.50002 1.00000 0.24403 1.00000
  Pt3 Pt 1.00000 0.50002 0.24403 1.00000
  Pt4 Pt 0.49998 0.00000 0.75597 1.00000
  Pt5 Pt 0.00000 0.49998 0.75597 1.00000
  Pt6 Pt 0.00000 0.00000 0.24867 1.00000
  Rh1 Rh 0.25778 0.25778 0.50000 1.00000
  Rh2 Rh 0.25890 0.74110 0.50000 1.00000
  Rh3 Rh 0.74110 0.25890 0.50000 1.00000
  Rh4 Rh 0.30582 0.69418 1.00000 1.00000
  Rh5 Rh 0.69418 0.30582 0.00000 1.00000
  Rh6 Rh 0.74222 0.74222 0.50000 1.00000
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