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SmSiRh2

Alexandria ALEX

Alex-ID: agm005776906 · Space group: Cmmm (#65)

Basic Information

Formula
SmSiRh2
Alex-ID
agm005776906
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
147.08
ų
Cell a
4.0713
Å
Cell b
4.1155
Å
Cell c
9.0161
Å
α angle
103.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSiRh2
Sm
2.00 · 25.0%
Si
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.9245
eV/atom
Corrected total energy
-57.0951
eV
Raw total energy
-57.0951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1048
eV
DOS at Fermi level
2.5664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

SmSiRh2

Computed at

2023-07-13 12:42:47.579325

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: agm005776906).

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 agm005776906
data_agm005776906
_cell_length_a     4.07132
_cell_length_b     4.11548
_cell_length_c     9.01611
_cell_angle_alpha  103.19286
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.08170
_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 0.85366 0.70732 1.00000
  Sm2 Sm 0.00000 0.14634 0.29268 1.00000
  Si1 Si 0.50000 0.57600 0.15199 1.00000
  Si2 Si 0.50000 0.42400 0.84801 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.70721 0.41442 1.00000
  Rh4 Rh 0.50000 0.29279 0.58558 1.00000
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