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InSiF5

Alexandria ALEX

Alex-ID: agm005753510 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
InSiF5
Alex-ID
agm005753510
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
122.68
ų
Cell a
3.6439
Å
Cell b
6.0991
Å
Cell c
6.0991
Å
α angle
78.98
°
β angle
72.62
°
γ angle
72.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSiF5
In
1.00 · 14.3%
Si
1.00 · 14.3%
F
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-3.0308
eV/atom
Corrected total energy
-36.5107
eV
Raw total energy
-36.5107
eV

Electronic Structure

Indirect band gap
2.9221
eV
Direct band gap
2.9502
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_16_spg71

Decomposition

In2SiF6 SiF4

Computed at

2023-07-14 04:21:49.870343

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: agm005753510).

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 agm005753510
data_agm005753510
_cell_length_a     3.64390
_cell_length_b     6.09905
_cell_length_c     6.09905
_cell_angle_alpha  78.98164
_cell_angle_beta   72.61888
_cell_angle_gamma  72.61887
_cell_volume       122.67668
_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 0.00159 0.00000 0.00000 1.00000
  Si1 Si 0.50490 0.50000 0.50000 1.00000
  F1 F 0.69757 0.30746 0.30746 1.00000
  F2 F 0.00486 0.50000 0.50000 1.00000
  F3 F 0.31250 0.69254 0.69254 1.00000
  F4 F 0.50464 0.28226 0.71774 1.00000
  F5 F 0.50464 0.71774 0.28226 1.00000
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