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Sm2Se2S

Alexandria ALEX

Alex-ID: agm005830331 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sm2Se2S
Alex-ID
agm005830331
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
264.68
ų
Cell a
4.0722
Å
Cell b
6.9997
Å
Cell c
9.7053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Se2S
Sm
4.00 · 40.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-2.0739
eV/atom
Corrected total energy
-61.8501
eV
Raw total energy
-60.5231
eV

Electronic Structure

Indirect band gap
0.5042
eV
Direct band gap
0.9849
eV
DOS at Fermi level
-0.0090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_176_spg36

Decomposition

Sm2Se3 Sm2SeS2

Computed at

2023-08-05 20:05:49.619780

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: agm005830331).

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 agm005830331
data_agm005830331
_cell_length_a     4.07224
_cell_length_b     6.99967
_cell_length_c     9.70531
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91001
_cell_volume       264.68191
_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 0.26222 0.52445 0.14706 1.00000
  Sm2 Sm 0.00001 0.00001 0.89708 1.00000
  Sm3 Sm 0.73778 0.47555 0.64706 1.00000
  Sm4 Sm 0.99999 0.99999 0.39708 1.00000
  Se1 Se 0.64858 0.29716 0.96391 1.00000
  Se2 Se 0.35147 0.70293 0.83018 1.00000
  Se3 Se 0.35142 0.70284 0.46391 1.00000
  Se4 Se 0.64853 0.29707 0.33018 1.00000
  S1 S 0.90310 0.80625 0.14707 1.00000
  S2 S 0.09690 0.19375 0.64707 1.00000
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