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Pt3Rh

Alexandria ALEX

Alex-ID: agm017004092 · Space group: P-1 (#2)

Basic Information

Formula
Pt3Rh
Alex-ID
agm017004092
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.53
ų
Cell a
4.8232
Å
Cell b
4.8368
Å
Cell c
8.3448
Å
α angle
90.08
°
β angle
106.73
°
γ angle
99.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Rh
Pt
9.00 · 75.0%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-76.6485
eV
Raw total energy
-76.6485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
25.7986
Total magnetisation
1.5930
μB

Additional Information

Prototype ID

AB3_5079_spg12

Decomposition

Pt3Rh2 Pt

Computed at

2024-10-02 01:57:39.133803

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: agm017004092).

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 agm017004092
data_agm017004092
_cell_length_a     4.82322
_cell_length_b     4.83680
_cell_length_c     8.34476
_cell_angle_alpha  90.08435
_cell_angle_beta   106.72501
_cell_angle_gamma  99.68272
_cell_volume       183.52669
_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 0.99878 0.49899 0.66551 1.00000
  Pt2 Pt 0.49966 0.75026 0.91618 1.00000
  Pt3 Pt 0.99895 0.00302 0.83085 1.00000
  Pt4 Pt 0.00105 0.99698 0.16915 1.00000
  Pt5 Pt 0.50034 0.24974 0.08382 1.00000
  Pt6 Pt 0.50037 0.24787 0.41758 1.00000
  Pt7 Pt 0.49963 0.75213 0.58242 1.00000
  Pt8 Pt 0.00122 0.50101 0.33449 1.00000
  Pt9 Pt 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.49568 0.24907 0.74790 1.00000
  Rh2 Rh 0.50432 0.75093 0.25210 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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