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Sr3(PuRh2)2

Alexandria ALEX

Alex-ID: agm005648332 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(PuRh2)2
Alex-ID
agm005648332
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.91
ų
Cell a
4.2783
Å
Cell b
6.4191
Å
Cell c
9.3760
Å
α angle
103.77
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(PuRh2)2
Sr
3.00 · 33.3%
Pu
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.3637
eV/atom
Corrected total energy
-66.4117
eV
Raw total energy
-66.4117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
15.1614
Total magnetisation
9.3180
μB

Additional Information

Prototype ID

A2B3C4_370_spg12

Decomposition

Sr2PuRh2 PuRh2

Computed at

2023-06-29 01:02:33.415205

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: agm005648332).

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 agm005648332
data_agm005648332
_cell_length_a     4.27827
_cell_length_b     6.41911
_cell_length_c     9.37601
_cell_angle_alpha  103.76590
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46581
_cell_volume       234.91346
_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 0.37554 0.75107 0.61753 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.62447 0.24893 0.38247 1.00000
  Pu1 Pu 0.32631 0.65262 0.21333 1.00000
  Pu2 Pu 0.67369 0.34738 0.78667 1.00000
  Rh1 Rh 0.71798 0.43596 0.09097 1.00000
  Rh2 Rh 0.08685 0.17369 0.62858 1.00000
  Rh3 Rh 0.91315 0.82631 0.37142 1.00000
  Rh4 Rh 0.28202 0.56404 0.90903 1.00000
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