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Pu3Si5Rh6

Alexandria ALEX

Alex-ID: agm005703480 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pu3Si5Rh6
Alex-ID
agm005703480
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
481.05
ų
Cell a
3.9669
Å
Cell b
9.7860
Å
Cell c
12.3920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Si5Rh6
Pu
6.00 · 21.4%
Si
10.00 · 35.7%
Rh
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.8193
eV/atom
Corrected total energy
-251.3786
eV
Raw total energy
-251.3786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
72.9337
Total magnetisation
31.4119
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

PuSiRh2 Pu(SiRh)2

Computed at

2023-06-30 15:19:58.375437

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: agm005703480).

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 agm005703480
data_agm005703480
_cell_length_a     3.96687
_cell_length_b     9.78598
_cell_length_c     12.39202
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       481.05468
_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 0.25306 0.65149 1.00000
  Pu2 Pu 0.50000 0.74694 0.15149 1.00000
  Pu3 Pu 0.50000 0.74694 0.84851 1.00000
  Pu4 Pu 0.00000 0.26081 1.00000 1.00000
  Pu5 Pu 0.50000 0.73919 0.50000 1.00000
  Pu6 Pu 0.00000 0.25306 0.34851 1.00000
  Si1 Si 0.00000 0.51064 0.87703 1.00000
  Si2 Si 0.00000 0.84937 0.67565 1.00000
  Si3 Si 0.00000 0.88996 0.00000 1.00000
  Si4 Si 0.50000 0.48936 0.62297 1.00000
  Si5 Si 0.50000 0.11004 0.50000 1.00000
  Si6 Si 0.00000 0.51064 0.12297 1.00000
  Si7 Si 0.50000 0.48936 0.37703 1.00000
  Si8 Si 0.00000 0.84937 0.32435 1.00000
  Si9 Si 0.50000 0.15063 0.82435 1.00000
  Si10 Si 0.50000 0.15063 0.17565 1.00000
  Rh1 Rh 0.00000 0.01083 0.83078 1.00000
  Rh2 Rh 0.50000 0.98917 0.66922 1.00000
  Rh3 Rh 0.50000 0.39831 0.79929 1.00000
  Rh4 Rh 0.50000 0.51660 1.00000 1.00000
  Rh5 Rh 0.00000 0.48340 0.50000 1.00000
  Rh6 Rh 0.00000 0.60169 0.70071 1.00000
  Rh7 Rh 0.00000 0.60169 0.29929 1.00000
  Rh8 Rh 0.50000 0.02519 1.00000 1.00000
  Rh9 Rh 0.00000 0.01083 0.16922 1.00000
  Rh10 Rh 0.50000 0.39831 0.20071 1.00000
  Rh11 Rh 0.00000 0.97481 0.50000 1.00000
  Rh12 Rh 0.50000 0.98917 0.33078 1.00000
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