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Sm2NiSb4Rh3

Alexandria ALEX

Alex-ID: agm004532035 · Space group: P-4m2 (#115)

Basic Information

Formula
Sm2NiSb4Rh3
Alex-ID
agm004532035
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
213.02
ų
Cell a
4.5083
Å
Cell b
4.5083
Å
Cell c
10.4808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NiSb4Rh3
Sm
2.00 · 20.0%
Ni
1.00 · 10.0%
Sb
4.00 · 40.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.7228
eV/atom
Corrected total energy
-61.0027
eV
Raw total energy
-61.0027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Sm4Sb6Rh7 SmNiSb Sb2Rh SbRh

Computed at

2022-06-21 19:19:36.790315

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: agm004532035).

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 agm004532035
data_agm004532035
_cell_length_a     4.50826
_cell_length_b     4.50826
_cell_length_c     10.48084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.01704
_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 0.50000 0.00000 0.26318 1.00000
  Sm2 Sm 0.00000 0.50000 0.73682 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.62656 1.00000
  Sb4 Sb 0.00000 0.50000 0.37344 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.87211 1.00000
  Rh3 Rh 0.00000 0.50000 0.12789 1.00000
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