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Pt9Rh

Alexandria ALEX

Alex-ID: agm014168064 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pt9Rh
Alex-ID
agm014168064
Elements
2
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
311.48
ų
Cell a
2.7736
Å
Cell b
4.8241
Å
Cell c
23.2789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt9Rh
Pt
18.00 · 90.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
0.0417
eV/atom
Corrected total energy
-123.4542
eV
Raw total energy
-123.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
40.2529
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB9_65_spg55

Decomposition

Pt3Rh2 Pt

Computed at

2024-08-24 23:44:32.286586

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: agm014168064).

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 agm014168064
data_agm014168064
_cell_length_a     2.77358
_cell_length_b     4.82415
_cell_length_c     23.27890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.47552
_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 0.83175 0.40266 1.00000
  Pt2 Pt 0.00000 0.82911 0.09815 1.00000
  Pt3 Pt 0.00000 0.30744 0.69820 1.00000
  Pt4 Pt 0.00000 0.69256 0.30180 1.00000
  Pt5 Pt 0.00000 0.17089 0.90185 1.00000
  Pt6 Pt 0.50000 0.16825 0.59734 1.00000
  Pt7 Pt 0.50000 0.66825 0.90266 1.00000
  Pt8 Pt 0.00000 0.67089 0.59815 1.00000
  Pt9 Pt 0.00000 0.19256 0.19820 1.00000
  Pt10 Pt 0.00000 0.80744 0.80180 1.00000
  Pt11 Pt 0.00000 0.32911 0.40185 1.00000
  Pt12 Pt 0.50000 0.33175 0.09734 1.00000
  Pt13 Pt 0.50000 0.19246 0.30106 1.00000
  Pt14 Pt 0.50000 0.50000 0.50000 1.00000
  Pt15 Pt 0.50000 0.80754 0.69894 1.00000
  Pt16 Pt 0.50000 0.30754 0.80106 1.00000
  Pt17 Pt 0.50000 0.00000 0.00000 1.00000
  Pt18 Pt 0.50000 0.69246 0.19894 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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