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SmPu(B2Rh3)2

Alexandria ALEX

Alex-ID: agm022018065 · Space group: Pmmm (#47)

Basic Information

Formula
SmPu(B2Rh3)2
Alex-ID
agm022018065
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
161.37
ų
Cell a
3.0617
Å
Cell b
5.5151
Å
Cell c
9.5568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu(B2Rh3)2
Sm
1.00 · 8.3%
Pu
1.00 · 8.3%
B
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.6210
eV/atom
Corrected total energy
-97.3263
eV
Raw total energy
-97.3263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.0750
Total magnetisation
4.9542
μB

Additional Information

Prototype ID

ABC4D6_60_spg47

Decomposition

Sm2(B2Rh3)3 PuB2Rh3 Sm2B4Rh5 SmBRh3

Computed at

2025-02-26 17:19:31

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: agm022018065).

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 agm022018065
data_agm022018065
_cell_length_a     3.06167
_cell_length_b     5.51511
_cell_length_c     9.55683
_cell_angle_alpha  89.99874
_cell_angle_beta   89.99634
_cell_angle_gamma  89.99921
_cell_volume       161.37119
_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 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  B1 B 0.99998 0.49985 0.66612 1.00000
  B2 B 0.00000 0.00019 0.16668 1.00000
  B3 B 1.00000 0.99981 0.83332 1.00000
  B4 B 0.00002 0.50015 0.33388 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.75046 0.74955 1.00000
  Rh4 Rh 0.50000 0.24954 0.25045 1.00000
  Rh5 Rh 0.49997 0.24931 0.74952 1.00000
  Rh6 Rh 0.50003 0.75069 0.25048 1.00000
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