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Sm8AsSe4S3

Alexandria ALEX

Alex-ID: agm075746715 · Space group: R-3m (#166)

Basic Information

Formula
Sm8AsSe4S3
Alex-ID
agm075746715
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
396.56
ų
Cell a
8.2527
Å
Cell b
8.2527
Å
Cell c
8.2527
Å
α angle
59.90
°
β angle
59.90
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8AsSe4S3
Sm
8.00 · 50.0%
As
1.00 · 6.3%
Se
4.00 · 25.0%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-2.0005
eV/atom
Corrected total energy
-100.7905
eV
Raw total energy
-98.8001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Sm3AsSe2 Sm2SeS Sm5SeS4

Computed at

2025-01-10 05:30:11

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: agm075746715).

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 agm075746715
data_agm075746715
_cell_length_a     8.25269
_cell_length_b     8.25269
_cell_length_c     8.25269
_cell_angle_alpha  59.90217
_cell_angle_beta   59.90217
_cell_angle_gamma  59.90217
_cell_volume       396.55848
_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 0.75352 0.23016 0.75352 1.00000
  Sm2 Sm 0.24648 0.76984 0.24648 1.00000
  Sm3 Sm 0.23016 0.75352 0.75352 1.00000
  Sm4 Sm 0.76984 0.24648 0.24648 1.00000
  Sm5 Sm 0.75352 0.75352 0.23016 1.00000
  Sm6 Sm 0.24648 0.24648 0.76984 1.00000
  Sm7 Sm 0.24161 0.24161 0.24161 1.00000
  Sm8 Sm 0.75839 0.75839 0.75839 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
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