Navigation

HEAS Data Platform · Materials Science Database

Pu3(Si2Rh)2

Alexandria ALEX

Alex-ID: agm033291771 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(Si2Rh)2
Alex-ID
agm033291771
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.80
ų
Cell a
5.8232
Å
Cell b
5.8232
Å
Cell c
8.1408
Å
α angle
76.09
°
β angle
76.09
°
γ angle
40.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(Si2Rh)2
Pu
3.00 · 33.3%
Si
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.6141
eV/atom
Corrected total energy
-84.9181
eV
Raw total energy
-84.9181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
29.9275
Total magnetisation
15.1771
μB

Additional Information

Prototype ID

A2B3C4_2_spg71

Decomposition

Pu(SiRh)2 PuSi

Computed at

2024-11-03 02:32:47.294705

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: agm033291771).

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 agm033291771
data_agm033291771
_cell_length_a     5.82322
_cell_length_b     5.82322
_cell_length_c     8.14081
_cell_angle_alpha  76.09205
_cell_angle_beta   76.09205
_cell_angle_gamma  40.64317
_cell_volume       173.79959
_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 0.67388 0.67388 0.34141 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.32612 0.32612 0.65859 1.00000
  Si1 Si 0.72927 0.72927 0.93453 1.00000
  Si2 Si 0.27073 0.27073 0.06547 1.00000
  Si3 Si 0.96124 0.96124 0.37922 1.00000
  Si4 Si 0.03876 0.03876 0.62078 1.00000
  Rh1 Rh 0.60756 0.60756 0.72655 1.00000
  Rh2 Rh 0.39244 0.39244 0.27345 1.00000
Get direct link