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InSnIF4

Alexandria ALEX

Alex-ID: agm005048166 · Space group: C2/m (#12)

Basic Information

Formula
InSnIF4
Alex-ID
agm005048166
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.05
ų
Cell a
6.9074
Å
Cell b
6.9074
Å
Cell c
8.1588
Å
α angle
66.57
°
β angle
66.57
°
γ angle
65.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSnIF4
In
2.00 · 14.3%
Sn
2.00 · 14.3%
I
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-2.1875
eV/atom
Corrected total energy
-58.6350
eV
Raw total energy
-58.6350
eV

Electronic Structure

Indirect band gap
2.1208
eV
Direct band gap
2.2667
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_741_spg12

Decomposition

SnF2 SnI2 InF3

Computed at

2022-07-31 20:54:58.812552

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: agm005048166).

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 agm005048166
data_agm005048166
_cell_length_a     6.90743
_cell_length_b     6.90743
_cell_length_c     8.15879
_cell_angle_alpha  66.56517
_cell_angle_beta   66.56517
_cell_angle_gamma  65.46458
_cell_volume       312.04934
_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 0.68633 0.68633 0.66312 1.00000
  In2 In 0.31367 0.31367 0.33688 1.00000
  Sn1 Sn 0.27521 0.27521 0.84837 1.00000
  Sn2 Sn 0.72479 0.72479 0.15163 1.00000
  I1 I 0.92747 0.92747 0.33684 1.00000
  I2 I 0.07253 0.07253 0.66316 1.00000
  F1 F 0.37507 0.37507 0.54988 1.00000
  F2 F 0.62493 0.62493 0.45012 1.00000
  F3 F 0.07257 0.46436 0.19199 1.00000
  F4 F 0.51572 0.51572 0.17700 1.00000
  F5 F 0.53564 0.92743 0.80801 1.00000
  F6 F 0.46436 0.07257 0.19199 1.00000
  F7 F 0.48428 0.48428 0.82300 1.00000
  F8 F 0.92743 0.53564 0.80801 1.00000
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