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Sm2ScS3

Alexandria ALEX

Alex-ID: agm017402018 · Space group: C2/m (#12)

Basic Information

Formula
Sm2ScS3
Alex-ID
agm017402018
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.27
ų
Cell a
6.7525
Å
Cell b
6.7525
Å
Cell c
6.8048
Å
α angle
80.47
°
β angle
99.53
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ScS3
Sm
4.00 · 33.3%
Sc
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.2809
eV/atom
Corrected total energy
-83.6921
eV
Raw total energy
-79.7113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
5.2973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

ScS SmS

Computed at

2025-04-15 10:10:44

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: agm017402018).

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 agm017402018
data_agm017402018
_cell_length_a     6.75253
_cell_length_b     6.75253
_cell_length_c     6.80475
_cell_angle_alpha  80.47416
_cell_angle_beta   99.52584
_cell_angle_gamma  59.90433
_cell_volume       253.26958
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.83936 0.83936 0.00000 1.00000
  Sm4 Sm 0.16064 0.16064 0.00000 1.00000
  Sc1 Sc 0.66531 0.66531 0.50000 1.00000
  Sc2 Sc 0.33469 0.33469 0.50000 1.00000
  S1 S 0.72800 0.27200 0.72916 1.00000
  S2 S 0.27200 0.72800 0.27084 1.00000
  S3 S 0.07777 0.57355 0.73444 1.00000
  S4 S 0.42645 0.92223 0.73444 1.00000
  S5 S 0.57355 0.07777 0.26556 1.00000
  S6 S 0.92223 0.42645 0.26556 1.00000
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