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Pu6PtRh5

Alexandria ALEX

Alex-ID: agm014415641 · Space group: C2/m (#12)

Basic Information

Formula
Pu6PtRh5
Alex-ID
agm014415641
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.71
ų
Cell a
8.3769
Å
Cell b
8.3769
Å
Cell c
7.4560
Å
α angle
75.53
°
β angle
104.47
°
γ angle
150.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6PtRh5
Pu
6.00 · 50.0%
Pt
1.00 · 8.3%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.4364
eV/atom
Corrected total energy
-134.0734
eV
Raw total energy
-134.0734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
57.8470
Total magnetisation
-9.2730
μB

Additional Information

Prototype ID

AB5C6_216_spg12

Decomposition

Pu4PtRh3 PuRh

Computed at

2025-03-24 10:14:07

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: agm014415641).

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 agm014415641
data_agm014415641
_cell_length_a     8.37686
_cell_length_b     8.37686
_cell_length_c     7.45597
_cell_angle_alpha  75.52724
_cell_angle_beta   104.47276
_cell_angle_gamma  150.12894
_cell_volume       251.71108
_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 0.82425 0.17575 0.15654 1.00000
  Pu2 Pu 0.82591 0.17409 0.65605 1.00000
  Pu3 Pu 0.50616 0.49384 0.76011 1.00000
  Pu4 Pu 0.49384 0.50616 0.23989 1.00000
  Pu5 Pu 0.17409 0.82591 0.34395 1.00000
  Pu6 Pu 0.17575 0.82425 0.84346 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.64449 0.35551 0.08980 1.00000
  Rh2 Rh 0.35799 0.64201 0.43372 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.64201 0.35799 0.56628 1.00000
  Rh5 Rh 0.35551 0.64449 0.91020 1.00000
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