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Sm3(AlRh2)2

Alexandria ALEX

Alex-ID: agm002248331 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(AlRh2)2
Alex-ID
agm002248331
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.88
ų
Cell a
4.1445
Å
Cell b
5.5767
Å
Cell c
8.6607
Å
α angle
97.50
°
β angle
89.91
°
γ angle
111.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(AlRh2)2
Rh
4.00 · 44.4%
Al
2.00 · 22.2%
Sm
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.8245
eV/atom
Corrected total energy
-58.4879
eV
Raw total energy
-58.4879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

Sm2AlRh3 Sm2AlRh2 AlRh

Computed at

2018-09-29 20:59:01

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: agm002248331).

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 agm002248331
data_agm002248331
_cell_length_a     4.14455
_cell_length_b     5.57674
_cell_length_c     8.66066
_cell_angle_alpha  97.50162
_cell_angle_beta   89.90883
_cell_angle_gamma  111.91527
_cell_volume       183.87779
_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
  Rh1 Rh 0.28923 0.57794 0.91003 1.00000
  Rh2 Rh 0.90467 0.80973 0.36415 1.00000
  Rh3 Rh 0.09533 0.19027 0.63585 1.00000
  Rh4 Rh 0.71077 0.42206 0.08997 1.00000
  Al1 Al 0.68162 0.36304 0.78851 1.00000
  Al2 Al 0.31838 0.63696 0.21149 1.00000
  Sm1 Sm 0.62030 0.24066 0.38181 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.37970 0.75934 0.61819 1.00000
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