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Pt4Rh7

Alexandria ALEX

Alex-ID: agm009705339 · Space group: Immm (#71)

Basic Information

Formula
Pt4Rh7
Alex-ID
agm009705339
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
161.75
ų
Cell a
15.3144
Å
Cell b
15.3144
Å
Cell c
15.3144
Å
α angle
169.70
°
β angle
165.41
°
γ angle
17.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4Rh7
Pt
4.00 · 36.4%
Rh
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-75.8445
eV
Raw total energy
-75.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_14_spg115

Decomposition

Pt3Rh2 PtRh2

Computed at

2024-10-31 00:25:08.660542

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: agm009705339).

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 agm009705339
data_agm009705339
_cell_length_a     15.31440
_cell_length_b     15.31440
_cell_length_c     15.31440
_cell_angle_alpha  169.70145
_cell_angle_beta   165.40910
_cell_angle_gamma  17.89173
_cell_volume       161.74795
_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 0.45392 0.95392 0.50000 1.00000
  Pt2 Pt 0.54608 0.04608 0.50000 1.00000
  Pt3 Pt 0.18204 0.68204 0.50000 1.00000
  Pt4 Pt 0.81796 0.31796 0.50000 1.00000
  Rh1 Rh 0.90840 0.40840 0.50000 1.00000
  Rh2 Rh 0.72766 0.22766 0.50000 1.00000
  Rh3 Rh 0.27234 0.77234 0.50000 1.00000
  Rh4 Rh 0.09160 0.59160 0.50000 1.00000
  Rh5 Rh 0.36377 0.86377 0.50000 1.00000
  Rh6 Rh 0.63623 0.13623 0.50000 1.00000
  Rh7 Rh 0.00000 0.50000 0.50000 1.00000
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