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InSb3F12

Alexandria ALEX

Alex-ID: agm080375106 · Space group: R3 (#146)

Basic Information

Formula
InSb3F12
Alex-ID
agm080375106
Elements
3
Sites
16
Space group
R3 (#146)
Crystal system
trigonal
Volume
348.47
ų
Cell a
7.8759
Å
Cell b
7.8759
Å
Cell c
7.8759
Å
α angle
111.29
°
β angle
111.29
°
γ angle
111.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSb3F12
In
1.00 · 6.3%
Sb
3.00 · 18.8%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-2.7220
eV/atom
Corrected total energy
-75.7360
eV
Raw total energy
-75.7360
eV

Electronic Structure

Indirect band gap
4.1010
eV
Direct band gap
4.2572
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_448_spg148

Decomposition

InF3 SbF3

Computed at

2025-02-23 08:55:31

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: agm080375106).

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 agm080375106
data_agm080375106
_cell_length_a     7.87588
_cell_length_b     7.87588
_cell_length_c     7.87588
_cell_angle_alpha  111.28980
_cell_angle_beta   111.28980
_cell_angle_gamma  111.28980
_cell_volume       348.46606
_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 0.95985 0.95985 0.95985 1.00000
  Sb1 Sb 0.89502 0.40727 0.91419 1.00000
  Sb2 Sb 0.40727 0.91419 0.89502 1.00000
  Sb3 Sb 0.91419 0.89502 0.40727 1.00000
  F1 F 0.15406 0.59996 0.93511 1.00000
  F2 F 0.03640 0.62341 0.22901 1.00000
  F3 F 0.07381 0.28608 0.04508 1.00000
  F4 F 0.80969 0.63913 0.89257 1.00000
  F5 F 0.28608 0.04508 0.07381 1.00000
  F6 F 0.63913 0.89257 0.80969 1.00000
  F7 F 0.59996 0.93511 0.15406 1.00000
  F8 F 0.62341 0.22901 0.03640 1.00000
  F9 F 0.22901 0.03640 0.62341 1.00000
  F10 F 0.93511 0.15406 0.59996 1.00000
  F11 F 0.89257 0.80969 0.63913 1.00000
  F12 F 0.04508 0.07381 0.28608 1.00000
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