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Pt2Rh7

Alexandria ALEX

Alex-ID: agm009097472 · Space group: C2/m (#12)

Basic Information

Formula
Pt2Rh7
Alex-ID
agm009097472
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.35
ų
Cell a
4.7395
Å
Cell b
4.7395
Å
Cell c
8.2112
Å
α angle
73.16
°
β angle
73.16
°
γ angle
48.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Rh7
Pt
2.00 · 22.2%
Rh
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.0107
eV/atom
Corrected total energy
-63.7326
eV
Raw total energy
-63.7326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_52_spg12

Decomposition

PtRh6 PtRh2

Computed at

2024-11-02 22:06:32.833154

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: agm009097472).

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 agm009097472
data_agm009097472
_cell_length_a     4.73949
_cell_length_b     4.73949
_cell_length_c     8.21121
_cell_angle_alpha  73.16497
_cell_angle_beta   73.16497
_cell_angle_gamma  48.17810
_cell_volume       130.35320
_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 0.66661 0.66661 0.77769 1.00000
  Pt2 Pt 0.33339 0.33339 0.22231 1.00000
  Rh1 Rh 0.66652 0.66652 0.11192 1.00000
  Rh2 Rh 0.33348 0.33348 0.88808 1.00000
  Rh3 Rh 0.33464 0.33464 0.55602 1.00000
  Rh4 Rh 0.66536 0.66536 0.44398 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
  Rh6 Rh 0.00058 0.00058 0.66466 1.00000
  Rh7 Rh 0.99942 0.99942 0.33534 1.00000
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