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Sm2U2Rh5

Alexandria ALEX

Alex-ID: agm009463562 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2U2Rh5
Alex-ID
agm009463562
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.22
ų
Cell a
5.5215
Å
Cell b
5.5215
Å
Cell c
7.6278
Å
α angle
65.38
°
β angle
65.38
°
γ angle
64.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2U2Rh5
Sm
2.00 · 22.2%
U
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.6008
eV/atom
Corrected total energy
-74.1876
eV
Raw total energy
-74.1876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.5592
Total magnetisation
2.2138
μB

Additional Information

Prototype ID

A2B2C5_616_spg2

Decomposition

Sm5URh6 URh URh3

Computed at

2024-03-18 02:53:49.172813

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: agm009463562).

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 agm009463562
data_agm009463562
_cell_length_a     5.52148
_cell_length_b     5.52148
_cell_length_c     7.62779
_cell_angle_alpha  65.37769
_cell_angle_beta   65.37769
_cell_angle_gamma  64.13809
_cell_volume       182.21806
_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 0.69445 0.69445 0.39848 1.00000
  Sm2 Sm 0.30555 0.30555 0.60152 1.00000
  U1 U 0.27050 0.27050 0.13788 1.00000
  U2 U 0.72950 0.72950 0.86212 1.00000
  Rh1 Rh 0.23250 0.73644 0.82699 1.00000
  Rh2 Rh 0.76750 0.26356 0.17301 1.00000
  Rh3 Rh 0.73644 0.23250 0.82699 1.00000
  Rh4 Rh 0.26356 0.76750 0.17301 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
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