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Pu3Pt2Rh

Alexandria ALEX

Alex-ID: agm037056529 · Space group: Cmmm (#65)

Basic Information

Formula
Pu3Pt2Rh
Alex-ID
agm037056529
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
126.80
ų
Cell a
4.9524
Å
Cell b
3.3278
Å
Cell c
8.0832
Å
α angle
90.00
°
β angle
107.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Pt2Rh
Pu
3.00 · 50.0%
Pt
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.5794
eV/atom
Corrected total energy
-66.0000
eV
Raw total energy
-65.9999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
30.2353
Total magnetisation
-5.4695
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Pu4PtRh3 PuPt

Computed at

2025-04-13 17:49:12

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: agm037056529).

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 agm037056529
data_agm037056529
_cell_length_a     4.95236
_cell_length_b     3.32781
_cell_length_c     8.08316
_cell_angle_alpha  90.00000
_cell_angle_beta   107.84870
_cell_angle_gamma  90.00000
_cell_volume       126.80275
_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
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.66360 0.50000 0.83080 1.00000
  Pu3 Pu 0.33640 0.50000 0.16920 1.00000
  Pt1 Pt 0.16330 0.00000 0.83102 1.00000
  Pt2 Pt 0.83670 0.00000 0.16898 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
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