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Sm3SeS2

Alexandria ALEX

Alex-ID: agm005644835 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3SeS2
Alex-ID
agm005644835
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
306.59
ų
Cell a
4.1381
Å
Cell b
7.1524
Å
Cell c
10.8214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3SeS2
Sm
6.00 · 50.0%
Se
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3801
eV/atom
Formation energy
-1.8054
eV/atom
Corrected total energy
-73.4967
eV
Raw total energy
-70.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
7.7217
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Sm5SeS4 Sm2SeS

Computed at

2023-08-25 03:34:35.145276

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: agm005644835).

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 agm005644835
data_agm005644835
_cell_length_a     4.13812
_cell_length_b     7.15235
_cell_length_c     10.82135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.81507
_cell_volume       306.58846
_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 0.64355 0.28711 0.05639 1.00000
  Sm2 Sm 0.09701 0.19401 0.75000 1.00000
  Sm3 Sm 0.64355 0.28711 0.44361 1.00000
  Sm4 Sm 0.90299 0.80599 0.25000 1.00000
  Sm5 Sm 0.35645 0.71289 0.94361 1.00000
  Sm6 Sm 0.35645 0.71289 0.55639 1.00000
  Se1 Se 0.24599 0.49197 0.25000 1.00000
  Se2 Se 0.75401 0.50803 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.52457 0.04915 0.25000 1.00000
  S4 S 0.47543 0.95085 0.75000 1.00000
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