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Pt2RhO6

Alexandria ALEX

Alex-ID: agm005755758 · Space group: C2/m (#12)

Basic Information

Formula
Pt2RhO6
Alex-ID
agm005755758
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.26
ų
Cell a
3.1437
Å
Cell b
6.0360
Å
Cell c
6.8267
Å
α angle
99.42
°
β angle
103.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2RhO6
Pt
2.00 · 22.2%
Rh
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.9617
eV/atom
Corrected total energy
-57.9324
eV
Raw total energy
-53.7187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

RhO2 PtO2

Computed at

2023-07-09 02:14:27.397823

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: agm005755758).

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 agm005755758
data_agm005755758
_cell_length_a     3.14371
_cell_length_b     6.03600
_cell_length_c     6.82665
_cell_angle_alpha  99.42348
_cell_angle_beta   103.31197
_cell_angle_gamma  90.00000
_cell_volume       124.26126
_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 0.83341 0.66870 0.66681 1.00000
  Pt2 Pt 0.16659 0.33130 0.33319 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.34502 0.88826 0.69004 1.00000
  O2 O 0.01464 0.21581 0.02929 1.00000
  O3 O 0.67813 0.55301 0.35626 1.00000
  O4 O 0.98536 0.78419 0.97071 1.00000
  O5 O 0.65498 0.11174 0.30996 1.00000
  O6 O 0.32187 0.44699 0.64374 1.00000
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