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Sm3PuRh3

Alexandria ALEX

Alex-ID: agm003545762 · Space group: C2/m (#12)

Basic Information

Formula
Sm3PuRh3
Alex-ID
agm003545762
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.83
ų
Cell a
7.0943
Å
Cell b
7.0943
Å
Cell c
6.8249
Å
α angle
82.65
°
β angle
82.65
°
γ angle
82.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3PuRh3
Sm
6.00 · 42.9%
Pu
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.5309
eV/atom
Corrected total energy
-108.5461
eV
Raw total energy
-108.5461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.8209
Total magnetisation
10.5340
μB

Additional Information

Prototype ID

AB3C3_344_spg12

Decomposition

Sm2Pu3Rh4 Sm5Rh4 Pu

Computed at

2022-04-04 07:31:54.053167

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: agm003545762).

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 agm003545762
data_agm003545762
_cell_length_a     7.09428
_cell_length_b     7.09428
_cell_length_c     6.82489
_cell_angle_alpha  82.65032
_cell_angle_beta   82.65032
_cell_angle_gamma  82.86725
_cell_volume       335.83243
_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
  Sm1 Sm 0.69783 0.69783 0.48981 1.00000
  Sm2 Sm 0.19215 0.80785 0.50000 1.00000
  Sm3 Sm 0.80785 0.19215 0.50000 1.00000
  Sm4 Sm 0.29095 0.70905 0.00000 1.00000
  Sm5 Sm 0.70905 0.29095 0.00000 1.00000
  Sm6 Sm 0.30217 0.30217 0.51019 1.00000
  Pu1 Pu 0.78646 0.78646 0.94747 1.00000
  Pu2 Pu 0.21354 0.21354 0.05253 1.00000
  Rh1 Rh 0.94599 0.94599 0.21032 1.00000
  Rh2 Rh 0.99818 0.49777 0.75858 1.00000
  Rh3 Rh 0.49777 0.99818 0.75858 1.00000
  Rh4 Rh 0.00182 0.50223 0.24142 1.00000
  Rh5 Rh 0.50223 0.00182 0.24142 1.00000
  Rh6 Rh 0.05401 0.05401 0.78968 1.00000
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