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Sm3SiSe6Cl

Alexandria ALEX

Alex-ID: agm018317668 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Sm3SiSe6Cl
Alex-ID
agm018317668
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
567.44
ų
Cell a
10.3333
Å
Cell b
6.0804
Å
Cell c
10.3416
Å
α angle
90.00
°
β angle
119.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3SiSe6Cl
Sm
6.00 · 27.3%
Si
2.00 · 9.1%
Se
12.00 · 54.5%
Cl
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-1.5701
eV/atom
Corrected total energy
-118.1244
eV
Raw total energy
-118.1244
eV

Electronic Structure

Indirect band gap
1.6089
eV
Direct band gap
1.6678
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_11_spg4

Decomposition

Sm4(SiSe4)3 SmSeCl Sm2Se3

Computed at

2024-12-04 13:07:21

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: agm018317668).

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 agm018317668
data_agm018317668
_cell_length_a     10.33328
_cell_length_b     6.08036
_cell_length_c     10.34160
_cell_angle_alpha  90.00000
_cell_angle_beta   119.15608
_cell_angle_gamma  90.00000
_cell_volume       567.43538
_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 0.85558 0.25078 0.63673 1.00000
  Sm2 Sm 0.27701 0.25153 0.14755 1.00000
  Sm3 Sm 0.36619 0.26244 0.72060 1.00000
  Sm4 Sm 0.14442 0.75078 0.36327 1.00000
  Sm5 Sm 0.72299 0.75153 0.85245 1.00000
  Sm6 Sm 0.63381 0.76244 0.27940 1.00000
  Si1 Si 0.83196 0.33747 0.16271 1.00000
  Si2 Si 0.16804 0.83747 0.83729 1.00000
  Se1 Se 0.83417 0.96346 0.16609 1.00000
  Se2 Se 0.16583 0.46346 0.83391 1.00000
  Se3 Se 0.02047 0.99403 0.92231 1.00000
  Se4 Se 0.40196 0.98852 0.97487 1.00000
  Se5 Se 0.08853 0.98662 0.60587 1.00000
  Se6 Se 0.97953 0.49403 0.07769 1.00000
  Se7 Se 0.59804 0.48852 0.02513 1.00000
  Se8 Se 0.91147 0.48662 0.39413 1.00000
  Se9 Se 0.75677 0.71414 0.59548 1.00000
  Se10 Se 0.34335 0.71387 0.24324 1.00000
  Se11 Se 0.24323 0.21414 0.40452 1.00000
  Se12 Se 0.65665 0.21387 0.75676 1.00000
  Cl1 Cl 0.40391 0.70045 0.65297 1.00000
  Cl2 Cl 0.59609 0.20045 0.34703 1.00000
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