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Sm6Si2Pb

Alexandria ALEX

Alex-ID: agm005696248 · Space group: Immm (#71)

Basic Information

Formula
Sm6Si2Pb
Alex-ID
agm005696248
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
510.36
ų
Cell a
8.7323
Å
Cell b
8.7323
Å
Cell c
8.7323
Å
α angle
105.31
°
β angle
110.44
°
γ angle
112.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Si2Pb
Sm
12.00 · 66.7%
Si
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.5228
eV/atom
Corrected total energy
-95.2021
eV
Raw total energy
-95.2021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
14.9197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sm5Si2Pb Sm

Computed at

2023-07-09 13:41:30.481159

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: agm005696248).

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 agm005696248
data_agm005696248
_cell_length_a     8.73234
_cell_length_b     8.73234
_cell_length_c     8.73234
_cell_angle_alpha  105.31459
_cell_angle_beta   110.44329
_cell_angle_gamma  112.74319
_cell_volume       510.36290
_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 0.53178 0.72010 0.81168 1.00000
  Sm2 Sm 0.46822 0.27990 0.18832 1.00000
  Sm3 Sm 0.09158 0.27990 0.81168 1.00000
  Sm4 Sm 0.90842 0.72010 0.18832 1.00000
  Sm5 Sm 0.79095 0.76215 0.55310 1.00000
  Sm6 Sm 0.20905 0.23785 0.44690 1.00000
  Sm7 Sm 0.20905 0.76215 0.97120 1.00000
  Sm8 Sm 0.79095 0.23785 0.02880 1.00000
  Sm9 Sm 0.70380 0.38464 0.68084 1.00000
  Sm10 Sm 0.29620 0.61536 0.31916 1.00000
  Sm11 Sm 0.29620 0.97704 0.68084 1.00000
  Sm12 Sm 0.70380 0.02296 0.31916 1.00000
  Si1 Si 0.50000 0.38737 0.88737 1.00000
  Si2 Si 0.50000 0.61263 0.11263 1.00000
  Si3 Si 0.62416 0.00000 0.62416 1.00000
  Si4 Si 0.37584 1.00000 0.37584 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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