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In3SF7

Alexandria ALEX

Alex-ID: agm003584151 · Space group: P3m1 (#156)

Basic Information

Formula
In3SF7
Alex-ID
agm003584151
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
224.50
ų
Cell a
5.4557
Å
Cell b
6.8932
Å
Cell c
6.8932
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3SF7
In
3.00 · 27.3%
S
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-2.4812
eV/atom
Corrected total energy
-49.6730
eV
Raw total energy
-49.0095
eV

Electronic Structure

Indirect band gap
2.6362
eV
Direct band gap
2.7139
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_126_spg156

Decomposition

InSF InF3

Computed at

2022-04-02 22:05:34.046098

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: agm003584151).

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 agm003584151
data_agm003584151
_cell_length_a     5.45566
_cell_length_b     6.89321
_cell_length_c     6.89321
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.50206
_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
  In1 In 0.77941 0.49515 0.50485 1.00000
  In2 In 0.77941 0.49515 0.99030 1.00000
  In3 In 0.77941 0.00970 0.50485 1.00000
  S1 S 0.48829 0.33333 0.66667 1.00000
  F1 F 0.98676 0.18763 0.81237 1.00000
  F2 F 0.98676 0.18763 0.37527 1.00000
  F3 F 0.98007 0.66667 0.33333 1.00000
  F4 F 0.61608 0.81423 0.18577 1.00000
  F5 F 0.61608 0.37154 0.18577 1.00000
  F6 F 0.61608 0.81423 0.62846 1.00000
  F7 F 0.98676 0.62473 0.81237 1.00000
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