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Sm6AgRh2

Alexandria ALEX

Alex-ID: agm005802819 · Space group: Immm (#71)

Basic Information

Formula
Sm6AgRh2
Alex-ID
agm005802819
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
489.01
ų
Cell a
8.6134
Å
Cell b
8.6134
Å
Cell c
8.6134
Å
α angle
104.70
°
β angle
110.37
°
γ angle
113.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6AgRh2
Sm
12.00 · 66.7%
Ag
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.4383
eV/atom
Corrected total energy
-99.6791
eV
Raw total energy
-99.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
17.7018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sm7Rh3 Sm4AgRh Sm5Rh3

Computed at

2023-07-09 07:11:55.287913

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: agm005802819).

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 agm005802819
data_agm005802819
_cell_length_a     8.61339
_cell_length_b     8.61339
_cell_length_c     8.61339
_cell_angle_alpha  104.70143
_cell_angle_beta   110.36796
_cell_angle_gamma  113.46383
_cell_volume       489.00753
_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 0.53506 0.71388 0.82118 1.00000
  Sm2 Sm 0.46494 0.28612 0.17882 1.00000
  Sm3 Sm 0.10730 0.28612 0.82118 1.00000
  Sm4 Sm 0.89270 0.71388 0.17882 1.00000
  Sm5 Sm 0.80328 0.76704 0.57033 1.00000
  Sm6 Sm 0.19672 0.23296 0.42967 1.00000
  Sm7 Sm 0.19672 0.76704 0.96376 1.00000
  Sm8 Sm 0.80328 0.23296 0.03624 1.00000
  Sm9 Sm 0.69354 0.36542 0.67188 1.00000
  Sm10 Sm 0.30646 0.63458 0.32812 1.00000
  Sm11 Sm 0.30646 0.97834 0.67188 1.00000
  Sm12 Sm 0.69354 0.02166 0.32812 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.36848 0.86848 1.00000
  Rh2 Rh 0.50000 0.63152 0.13152 1.00000
  Rh3 Rh 0.66416 1.00000 0.66416 1.00000
  Rh4 Rh 0.33584 0.00000 0.33584 1.00000
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