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Sm2Si2Rh5Pb

Alexandria ALEX

Alex-ID: agm030290874 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2Si2Rh5Pb
Alex-ID
agm030290874
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
356.04
ų
Cell a
9.9893
Å
Cell b
9.9893
Å
Cell c
3.5680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Si2Rh5Pb
Sm
4.00 · 20.0%
Si
4.00 · 20.0%
Rh
10.00 · 50.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.8316
eV/atom
Corrected total energy
-138.1497
eV
Raw total energy
-138.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sm6Si19Rh30 RhPb4 SmRhPb SmRh2

Computed at

2025-02-03 04:24:30

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: agm030290874).

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 agm030290874
data_agm030290874
_cell_length_a     9.98935
_cell_length_b     9.98935
_cell_length_c     3.56801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.04101
_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 0.67709 0.17709 0.00000 1.00000
  Sm2 Sm 0.32291 0.82291 0.00000 1.00000
  Sm3 Sm 0.82291 0.67709 0.00000 1.00000
  Sm4 Sm 0.17709 0.32291 0.00000 1.00000
  Si1 Si 0.11971 0.61971 0.00000 1.00000
  Si2 Si 0.88029 0.38029 0.00000 1.00000
  Si3 Si 0.38029 0.11971 0.00000 1.00000
  Si4 Si 0.61971 0.88029 0.00000 1.00000
  Rh1 Rh 0.56935 0.72370 0.50000 1.00000
  Rh2 Rh 0.43065 0.27630 0.50000 1.00000
  Rh3 Rh 0.27630 0.56935 0.50000 1.00000
  Rh4 Rh 0.93065 0.22370 0.50000 1.00000
  Rh5 Rh 0.72370 0.43065 0.50000 1.00000
  Rh6 Rh 0.06935 0.77630 0.50000 1.00000
  Rh7 Rh 0.22370 0.06935 0.50000 1.00000
  Rh8 Rh 0.77630 0.93065 0.50000 1.00000
  Rh9 Rh 0.50000 0.00000 0.50000 1.00000
  Rh10 Rh 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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