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Re(PtRh2)2

Alexandria ALEX

Alex-ID: agm023929599 · Space group: C2/m (#12)

Basic Information

Formula
Re(PtRh2)2
Alex-ID
agm023929599
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.49
ų
Cell a
4.7583
Å
Cell b
4.7583
Å
Cell c
6.1686
Å
α angle
82.51
°
β angle
82.51
°
γ angle
47.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(PtRh2)2
Re
1.00 · 14.3%
Pt
2.00 · 28.6%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.0877
eV/atom
Corrected total energy
-54.6440
eV
Raw total energy
-54.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

Re(PtRh3)2 Re2Pt4Rh3

Computed at

2024-10-26 01:14:27.457793

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: agm023929599).

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 agm023929599
data_agm023929599
_cell_length_a     4.75825
_cell_length_b     4.75825
_cell_length_c     6.16862
_cell_angle_alpha  82.51397
_cell_angle_beta   82.51397
_cell_angle_gamma  47.85348
_cell_volume       102.49362
_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 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.14544 0.14544 0.07999 1.00000
  Pt2 Pt 0.85456 0.85456 0.92001 1.00000
  Rh1 Rh 0.71180 0.71180 0.36927 1.00000
  Rh2 Rh 0.28820 0.28820 0.63073 1.00000
  Rh3 Rh 0.56514 0.56514 0.78113 1.00000
  Rh4 Rh 0.43486 0.43486 0.21887 1.00000
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