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Sm6Si2SeBr3

Alexandria ALEX

Alex-ID: agm004596243 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Si2SeBr3
Alex-ID
agm004596243
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.17
ų
Cell a
7.3055
Å
Cell b
7.3055
Å
Cell c
7.5866
Å
α angle
99.22
°
β angle
99.22
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Si2SeBr3
Sm
6.00 · 50.0%
Si
2.00 · 16.7%
Se
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.2208
eV/atom
Corrected total energy
-62.3465
eV
Raw total energy
-62.3465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm3SiSe2 Sm3Si2 Sm Sm3SiBr3

Computed at

2022-06-29 17:15:07.876248

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: agm004596243).

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 agm004596243
data_agm004596243
_cell_length_a     7.30546
_cell_length_b     7.30546
_cell_length_c     7.58660
_cell_angle_alpha  99.22043
_cell_angle_beta   99.22043
_cell_angle_gamma  119.99663
_cell_volume       332.16912
_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 0.93063 0.58731 0.79203 1.00000
  Sm2 Sm 0.72546 0.72546 0.20741 1.00000
  Sm3 Sm 0.06937 0.41269 0.20797 1.00000
  Sm4 Sm 0.58731 0.93063 0.79203 1.00000
  Sm5 Sm 0.27454 0.27454 0.79259 1.00000
  Sm6 Sm 0.41269 0.06937 0.20797 1.00000
  Si1 Si 0.33323 0.66677 0.00000 1.00000
  Si2 Si 0.66677 0.33323 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16707 0.83293 0.50000 1.00000
  Br2 Br 0.83293 0.16707 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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