Navigation

HEAS Data Platform · Materials Science Database

H6PtRh5

Alexandria ALEX

Alex-ID: agm006565366 · Space group: C2/m (#12)

Basic Information

Formula
H6PtRh5
Alex-ID
agm006565366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.83
ų
Cell a
4.7066
Å
Cell b
4.7066
Å
Cell c
5.5367
Å
α angle
88.70
°
β angle
88.70
°
γ angle
61.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PtRh5
H
6.00 · 50.0%
Pt
1.00 · 8.3%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
0.0860
eV/atom
Corrected total energy
-61.2511
eV
Raw total energy
-61.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_61_spg12

Decomposition

PtRh6 PtRh2 H8Rh3

Computed at

2024-02-28 18:03:46.053357

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: agm006565366).

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 agm006565366
data_agm006565366
_cell_length_a     4.70665
_cell_length_b     4.70665
_cell_length_c     5.53673
_cell_angle_alpha  88.69525
_cell_angle_beta   88.69525
_cell_angle_gamma  61.57669
_cell_volume       107.82941
_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
  H1 H 0.18053 0.18053 0.77149 1.00000
  H2 H 0.16299 0.16299 0.24144 1.00000
  H3 H 0.50690 0.50690 0.25165 1.00000
  H4 H 0.49310 0.49310 0.74835 1.00000
  H5 H 0.83701 0.83701 0.75856 1.00000
  H6 H 0.81947 0.81947 0.22851 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33545 0.33545 0.00466 1.00000
  Rh2 Rh 0.66797 0.66797 0.49870 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.33203 0.33203 0.50130 1.00000
  Rh5 Rh 0.66455 0.66455 0.99534 1.00000
Get direct link