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Pt5Rh2

Alexandria ALEX

Alex-ID: agm007807834 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt5Rh2
Alex-ID
agm007807834
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.75
ų
Cell a
14.0084
Å
Cell b
14.0084
Å
Cell c
14.0084
Å
α angle
168.63
°
β angle
168.63
°
γ angle
16.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt5Rh2
Pt
5.00 · 71.4%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-45.0005
eV
Raw total energy
-45.0005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
14.2539
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B5_508_spg71

Decomposition

Pt3Rh2 Pt

Computed at

2024-05-10 15:04:52.789594

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: agm007807834).

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 agm007807834
data_agm007807834
_cell_length_a     14.00837
_cell_length_b     14.00837
_cell_length_c     14.00837
_cell_angle_alpha  168.63435
_cell_angle_beta   168.63435
_cell_angle_gamma  16.10003
_cell_volume       106.75322
_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 0.14654 0.14654 0.00000 1.00000
  Pt2 Pt 0.57305 0.57305 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.42695 0.42695 0.00000 1.00000
  Pt5 Pt 0.85346 0.85346 0.00000 1.00000
  Rh1 Rh 0.28308 0.28308 0.00000 1.00000
  Rh2 Rh 0.71692 0.71692 0.00000 1.00000
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