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Sm6Ni2Rh

Alexandria ALEX

Alex-ID: agm005803536 · Space group: Immm (#71)

Basic Information

Formula
Sm6Ni2Rh
Alex-ID
agm005803536
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
455.23
ų
Cell a
8.3940
Å
Cell b
8.3940
Å
Cell c
8.3940
Å
α angle
109.32
°
β angle
108.95
°
γ angle
110.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ni2Rh
Sm
12.00 · 66.7%
Ni
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.3264
eV/atom
Corrected total energy
-100.3961
eV
Raw total energy
-100.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.6513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sm3Ni Sm3Rh SmNi

Computed at

2023-07-08 22:29:41.979429

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: agm005803536).

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 agm005803536
data_agm005803536
_cell_length_a     8.39396
_cell_length_b     8.39396
_cell_length_c     8.39396
_cell_angle_alpha  109.31999
_cell_angle_beta   108.95139
_cell_angle_gamma  110.14459
_cell_volume       455.22888
_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 0.56421 0.73703 0.82717 1.00000
  Sm2 Sm 0.43579 0.26296 0.17282 1.00000
  Sm3 Sm 0.09014 0.26297 0.82717 1.00000
  Sm4 Sm 0.90986 0.73704 0.17282 1.00000
  Sm5 Sm 0.81845 0.74103 0.55948 1.00000
  Sm6 Sm 0.18155 0.25897 0.44052 1.00000
  Sm7 Sm 0.18155 0.74103 0.92257 1.00000
  Sm8 Sm 0.81845 0.25897 0.07742 1.00000
  Sm9 Sm 0.68605 0.35667 0.67061 1.00000
  Sm10 Sm 0.31395 0.64333 0.32938 1.00000
  Sm11 Sm 0.31395 0.98456 0.67061 1.00000
  Sm12 Sm 0.68605 0.01544 0.32938 1.00000
  Ni1 Ni 0.50000 0.38196 0.88196 1.00000
  Ni2 Ni 0.50000 0.61804 0.11804 1.00000
  Ni3 Ni 0.67232 1.00000 0.67232 1.00000
  Ni4 Ni 0.32768 0.00000 0.32768 1.00000
  Rh1 Rh 0.00002 0.50000 0.50002 1.00000
  Rh2 Rh 1.00000 0.00000 1.00000 1.00000
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