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Sm3(NiRh)2

Alexandria ALEX

Alex-ID: agm012178231 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(NiRh)2
Alex-ID
agm012178231
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.96
ų
Cell a
5.6397
Å
Cell b
5.6397
Å
Cell c
7.4981
Å
α angle
68.90
°
β angle
111.10
°
γ angle
138.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(NiRh)2
Sm
3.00 · 42.9%
Ni
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.5300
eV/atom
Corrected total energy
-44.1512
eV
Raw total energy
-44.1512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_105_spg12

Decomposition

Sm4NiRh3 SmNi3 SmRh

Computed at

2025-05-07 15:48:50

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: agm012178231).

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 agm012178231
data_agm012178231
_cell_length_a     5.63971
_cell_length_b     5.63971
_cell_length_c     7.49811
_cell_angle_alpha  68.90466
_cell_angle_beta   111.09534
_cell_angle_gamma  138.82004
_cell_volume       144.95633
_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 0.67778 0.32222 0.14236 1.00000
  Sm2 Sm 0.32222 0.67778 0.85764 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.19205 0.80795 0.43956 1.00000
  Ni2 Ni 0.80795 0.19205 0.56044 1.00000
  Rh1 Rh 0.04115 0.95885 0.83421 1.00000
  Rh2 Rh 0.95885 0.04115 0.16579 1.00000
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