Navigation

HEAS Data Platform · Materials Science Database

Sc(S3F)2

Alexandria ALEX

Alex-ID: agm005672866 · Space group: P-1 (#2)

Basic Information

Formula
Sc(S3F)2
Alex-ID
agm005672866
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.83
ų
Cell a
3.1170
Å
Cell b
10.0619
Å
Cell c
8.5983
Å
α angle
122.71
°
β angle
91.42
°
γ angle
97.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(S3F)2
Sc
1.00 · 11.1%
S
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-1.6724
eV/atom
Corrected total energy
-48.9892
eV
Raw total energy
-45.0084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_362_spg12

Decomposition

ScS18 ScF3

Computed at

2023-07-07 04:27:56.708120

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: agm005672866).

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 agm005672866
data_agm005672866
_cell_length_a     3.11696
_cell_length_b     10.06191
_cell_length_c     8.59829
_cell_angle_alpha  122.70708
_cell_angle_beta   91.42098
_cell_angle_gamma  97.07058
_cell_volume       223.83178
_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 0.79663 0.62311 0.23867 1.00000
  S2 S 0.20337 0.37689 0.76133 1.00000
  S3 S 0.86647 0.72545 0.67095 1.00000
  S4 S 0.11355 0.19459 0.50357 1.00000
  S5 S 0.88645 0.80541 0.49643 1.00000
  S6 S 0.13353 0.27455 0.32905 1.00000
  F1 F 0.47278 0.91807 0.07779 1.00000
  F2 F 0.52722 0.08193 0.92221 1.00000
Get direct link