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Sc(S3Cl)2

Alexandria ALEX

Alex-ID: agm005673963 · Space group: P-1 (#2)

Basic Information

Formula
Sc(S3Cl)2
Alex-ID
agm005673963
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
246.91
ų
Cell a
3.8739
Å
Cell b
8.1075
Å
Cell c
8.7525
Å
α angle
115.67
°
β angle
93.45
°
γ angle
91.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(S3Cl)2
Sc
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-1.1542
eV/atom
Corrected total energy
-43.9919
eV
Raw total energy
-40.0112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1968
eV
DOS at Fermi level
3.8722
Total magnetisation
0.4838
μB

Additional Information

Prototype ID

AB2C6_317_spg12

Decomposition

ScS18 ScCl3

Computed at

2023-07-09 16:23:24.976062

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: agm005673963).

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 agm005673963
data_agm005673963
_cell_length_a     3.87391
_cell_length_b     8.10749
_cell_length_c     8.75252
_cell_angle_alpha  115.67414
_cell_angle_beta   93.45029
_cell_angle_gamma  91.44060
_cell_volume       246.90658
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.88727 0.50111 0.27178 1.00000
  S2 S 0.11273 0.49889 0.72822 1.00000
  S3 S 0.87904 0.71716 0.70658 1.00000
  S4 S 0.88957 0.27392 0.53841 1.00000
  S5 S 0.11043 0.72608 0.46159 1.00000
  S6 S 0.12096 0.28284 0.29342 1.00000
  Cl1 Cl 0.49713 0.86725 0.10260 1.00000
  Cl2 Cl 0.50287 0.13275 0.89740 1.00000
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