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HEAS Data Platform · Materials Science Database

Sm4Si2Bi

Alexandria ALEX

Alex-ID: agm003458084 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sm4Si2Bi
Alex-ID
agm003458084
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
440.75
ų
Cell a
8.3022
Å
Cell b
8.3022
Å
Cell c
8.3051
Å
α angle
109.52
°
β angle
109.54
°
γ angle
109.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Si2Bi
Sm
8.00 · 57.1%
Si
4.00 · 28.6%
Bi
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-0.5697
eV/atom
Corrected total energy
-75.2184
eV
Raw total energy
-75.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6063
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Sm5(SiBi)2 Sm3Si2

Computed at

2022-03-01 03:28:04.986053

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: agm003458084).

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 agm003458084
data_agm003458084
_cell_length_a     8.30222
_cell_length_b     8.30222
_cell_length_c     8.30514
_cell_angle_alpha  109.52195
_cell_angle_beta   109.53767
_cell_angle_gamma  109.33975
_cell_volume       440.74647
_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 0.91401 0.23413 0.32026 1.00000
  Sm2 Sm 0.33599 0.51586 0.17974 1.00000
  Sm3 Sm 0.91388 0.59375 0.67974 1.00000
  Sm4 Sm 0.76583 0.08581 0.67952 1.00000
  Sm5 Sm 0.40629 0.08632 0.32049 1.00000
  Sm6 Sm 0.33611 0.15624 0.82025 1.00000
  Sm7 Sm 0.48419 0.66421 0.82050 1.00000
  Sm8 Sm 0.84371 0.66369 0.17950 1.00000
  Si1 Si 0.62501 0.37500 0.75001 1.00000
  Si2 Si 0.62500 0.87500 0.24999 1.00000
  Si3 Si 0.62499 0.37501 0.25000 1.00000
  Si4 Si 0.12501 0.37500 0.75000 1.00000
  Bi1 Bi 0.25001 0.75001 0.50000 1.00000
  Bi2 Bi 0.99998 0.99998 0.00000 1.00000
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