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Sm4Sn(BRh4)3

Alexandria ALEX

Alex-ID: agm004705648 · Space group: Im-3m (#229)

Basic Information

Formula
Sm4Sn(BRh4)3
Alex-ID
agm004705648
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
337.98
ų
Cell a
7.6004
Å
Cell b
7.6004
Å
Cell c
7.6004
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Sn(BRh4)3
Sm
4.00 · 20.0%
Sn
1.00 · 5.0%
B
3.00 · 15.0%
Rh
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.5565
eV/atom
Corrected total energy
-142.2770
eV
Raw total energy
-142.2770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4888
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C4D12_9_spg229

Decomposition

SmRh3 SnRh2 Sm6Sn7Rh16 SmBRh3

Computed at

2022-07-14 09:41:35.915320

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: agm004705648).

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 agm004705648
data_agm004705648
_cell_length_a     7.60042
_cell_length_b     7.60042
_cell_length_c     7.60042
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       337.97941
_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 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.25000 0.50000 0.75000 1.00000
  Rh2 Rh 0.72054 1.00000 0.72054 1.00000
  Rh3 Rh 0.27946 0.00000 0.27946 1.00000
  Rh4 Rh 0.75000 0.50000 0.25000 1.00000
  Rh5 Rh 0.72054 0.72054 1.00000 1.00000
  Rh6 Rh 0.27946 0.27946 0.00000 1.00000
  Rh7 Rh 0.75000 0.25000 0.50000 1.00000
  Rh8 Rh 0.25000 0.75000 0.50000 1.00000
  Rh9 Rh 0.50000 0.25000 0.75000 1.00000
  Rh10 Rh 1.00000 0.72054 0.72054 1.00000
  Rh11 Rh 0.50000 0.75000 0.25000 1.00000
  Rh12 Rh 0.00000 0.27946 0.27946 1.00000
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