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Sr(PuRh)3

Alexandria ALEX

Alex-ID: agm005404530 · Space group: Pm-3n (#223)

Basic Information

Formula
Sr(PuRh)3
Alex-ID
agm005404530
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
419.50
ų
Cell a
7.4859
Å
Cell b
7.4859
Å
Cell c
7.4859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(PuRh)3
Sr
2.00 · 14.3%
Rh
6.00 · 42.9%
Pu
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5139
eV/atom
Formation energy
0.1133
eV/atom
Corrected total energy
-131.8924
eV
Raw total energy
-131.8924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
53.2229
Total magnetisation
31.1310
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Sr6Rh PuRh Pu

Computed at

2022-10-06 18:52:55

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: agm005404530).

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 agm005404530
data_agm005404530
_cell_length_a     7.48591
_cell_length_b     7.48591
_cell_length_c     7.48591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.50118
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.25000 1.00000
  Rh3 Rh 0.50000 0.75000 0.00000 1.00000
  Rh4 Rh 0.75000 0.00000 0.50000 1.00000
  Rh5 Rh 0.00000 0.50000 0.75000 1.00000
  Rh6 Rh 0.50000 0.25000 0.00000 1.00000
  Pu1 Pu 0.00000 0.25000 0.50000 1.00000
  Pu2 Pu 0.00000 0.75000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.75000 1.00000
  Pu4 Pu 0.75000 0.50000 0.00000 1.00000
  Pu5 Pu 0.50000 0.00000 0.25000 1.00000
  Pu6 Pu 0.25000 0.50000 0.00000 1.00000
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