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Pt9Rh4

Alexandria ALEX

Alex-ID: agm031027883 · Space group: I4/m (#87)

Basic Information

Formula
Pt9Rh4
Alex-ID
agm031027883
Elements
2
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
197.79
ų
Cell a
7.3572
Å
Cell b
7.3572
Å
Cell c
7.3572
Å
α angle
94.10
°
β angle
94.10
°
γ angle
148.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt9Rh4
Pt
9.00 · 69.2%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-84.0022
eV
Raw total energy
-84.0022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
25.9681
Total magnetisation
-0.0111
μB

Additional Information

Prototype ID

A4B9_230_spg87

Decomposition

Pt3Rh2 Pt

Computed at

2024-09-25 02:48:58.236945

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: agm031027883).

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 agm031027883
data_agm031027883
_cell_length_a     7.35721
_cell_length_b     7.35721
_cell_length_c     7.35721
_cell_angle_alpha  94.10238
_cell_angle_beta   94.10238
_cell_angle_gamma  148.97273
_cell_volume       197.78986
_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 0.69625 0.53625 0.23250 1.00000
  Pt2 Pt 0.30375 0.46375 0.76750 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.53625 0.30375 0.84000 1.00000
  Pt5 Pt 0.46375 0.69625 0.16000 1.00000
  Pt6 Pt 0.76766 0.15478 0.92245 1.00000
  Pt7 Pt 0.23234 0.84522 0.07755 1.00000
  Pt8 Pt 0.84522 0.76766 0.61288 1.00000
  Pt9 Pt 0.15478 0.23234 0.38712 1.00000
  Rh1 Rh 0.92664 0.38816 0.31480 1.00000
  Rh2 Rh 0.61184 0.92664 0.53848 1.00000
  Rh3 Rh 0.07336 0.61184 0.68520 1.00000
  Rh4 Rh 0.38816 0.07336 0.46152 1.00000
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