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SmS3

Alexandria ALEX

Alex-ID: agm002237331 · Space group: Cmcm (#63)

Basic Information

Formula
SmS3
Alex-ID
agm002237331
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
201.46
ų
Cell a
4.1297
Å
Cell b
5.5461
Å
Cell c
9.2201
Å
α angle
107.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmS3
S
6.00 · 75.0%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-1.6418
eV/atom
Corrected total energy
-47.3459
eV
Raw total energy
-43.3651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0995
eV
DOS at Fermi level
7.0820
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

AB3_82_spg5

Decomposition

SmS13 SmS2

Computed at

2018-07-05 20:28:04

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: agm002237331).

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 agm002237331
data_agm002237331
_cell_length_a     4.12974
_cell_length_b     5.54612
_cell_length_c     9.22010
_cell_angle_alpha  107.44586
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.46342
_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
  S1 S 0.25000 0.75141 0.14070 1.00000
  S2 S 0.75000 0.24859 0.85930 1.00000
  S3 S 0.75000 0.21577 0.43138 1.00000
  S4 S 0.25000 0.78423 0.56862 1.00000
  S5 S 0.75000 0.60972 0.85883 1.00000
  S6 S 0.25000 0.39028 0.14117 1.00000
  Sm1 Sm 0.25000 0.32027 0.64110 1.00000
  Sm2 Sm 0.75000 0.67973 0.35890 1.00000
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