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Pt3Rh7

Alexandria ALEX

Alex-ID: agm007802519 · Space group: Amm2 (#38)

Basic Information

Formula
Pt3Rh7
Alex-ID
agm007802519
Elements
2
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
146.05
ų
Cell a
9.9466
Å
Cell b
9.9466
Å
Cell c
3.8679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Rh7
Pt
3.00 · 30.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-69.8006
eV
Raw total energy
-69.8006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_1_spg38

Decomposition

PtRh6 PtRh2

Computed at

2024-05-15 12:45:31.489959

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: agm007802519).

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 agm007802519
data_agm007802519
_cell_length_a     9.94662
_cell_length_b     9.94662
_cell_length_c     3.86788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.56294
_cell_volume       146.05299
_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 0.99992 0.00008 0.00000 1.00000
  Pt2 Pt 0.10224 0.89776 0.50000 1.00000
  Pt3 Pt 0.39790 0.60210 0.00000 1.00000
  Rh1 Rh 0.20182 0.79818 0.00000 1.00000
  Rh2 Rh 0.29808 0.70192 0.50000 1.00000
  Rh3 Rh 0.50022 0.49978 0.50000 1.00000
  Rh4 Rh 0.60170 0.39830 0.00000 1.00000
  Rh5 Rh 0.70142 0.29858 0.50000 1.00000
  Rh6 Rh 0.79889 0.20111 0.00000 1.00000
  Rh7 Rh 0.89838 0.10162 0.50000 1.00000
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