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Sm8SiTe3Se4

Alexandria ALEX

Alex-ID: agm004716639 · Space group: R-3m (#166)

Basic Information

Formula
Sm8SiTe3Se4
Alex-ID
agm004716639
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
447.27
ų
Cell a
8.6065
Å
Cell b
8.5630
Å
Cell c
8.6047
Å
α angle
120.16
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8SiTe3Se4
Sm
8.00 · 50.0%
Si
1.00 · 6.3%
Te
3.00 · 18.8%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.5517
eV/atom
Corrected total energy
-91.4254
eV
Raw total energy
-91.4254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1102
eV
DOS at Fermi level
6.7419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm6SiTe3Se2 Sm2TeSe Sm4SiSe3

Computed at

2023-02-05 10:13:28.576496

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: agm004716639).

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 agm004716639
data_agm004716639
_cell_length_a     8.60651
_cell_length_b     8.56299
_cell_length_c     8.60471
_cell_angle_alpha  120.16012
_cell_angle_beta   120.00691
_cell_angle_gamma  90.00000
_cell_volume       447.27331
_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 0.24027 0.75672 0.01651 1.00000
  Sm2 Sm 0.24050 0.75703 0.48100 1.00000
  Sm3 Sm 0.23973 0.21904 0.47945 1.00000
  Sm4 Sm 0.77623 0.75672 0.01651 1.00000
  Sm5 Sm 0.22377 0.24328 0.98349 1.00000
  Sm6 Sm 0.76027 0.78096 0.52055 1.00000
  Sm7 Sm 0.75950 0.24297 0.51900 1.00000
  Sm8 Sm 0.75973 0.24328 0.98349 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
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