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PtRh11

Alexandria ALEX

Alex-ID: agm017753623 · Space group: P-1 (#2)

Basic Information

Formula
PtRh11
Alex-ID
agm017753623
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.43
ų
Cell a
4.7210
Å
Cell b
6.0885
Å
Cell c
6.6621
Å
α angle
111.35
°
β angle
90.08
°
γ angle
104.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtRh11
Pt
1.00 · 8.3%
Rh
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-86.9836
eV
Raw total energy
-86.9836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_82_spg2

Decomposition

PtRh19 PtRh6

Computed at

2024-11-13 12:19:17.948139

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: agm017753623).

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 agm017753623
data_agm017753623
_cell_length_a     4.72104
_cell_length_b     6.08855
_cell_length_c     6.66211
_cell_angle_alpha  111.34897
_cell_angle_beta   90.08088
_cell_angle_gamma  104.86661
_cell_volume       171.42784
_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 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.83538 0.49947 0.83485 1.00000
  Rh2 Rh 0.08386 0.75237 0.58424 1.00000
  Rh3 Rh 0.66745 0.00248 0.66789 1.00000
  Rh4 Rh 0.33255 0.99752 0.33211 1.00000
  Rh5 Rh 0.91614 0.24763 0.41576 1.00000
  Rh6 Rh 0.58315 0.24899 0.08159 1.00000
  Rh7 Rh 0.41685 0.75101 0.91841 1.00000
  Rh8 Rh 0.16462 0.50053 0.16515 1.00000
  Rh9 Rh 0.24915 0.24879 0.75122 1.00000
  Rh10 Rh 0.75085 0.75121 0.24878 1.00000
  Rh11 Rh 0.00000 0.00000 0.00000 1.00000
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