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Sb2IF2

Alexandria ALEX

Alex-ID: agm003395445 · Space group: I4_1md (#109)

Basic Information

Formula
Sb2IF2
Alex-ID
agm003395445
Elements
3
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
295.83
ų
Cell a
6.0575
Å
Cell b
6.0575
Å
Cell c
9.1294
Å
α angle
109.38
°
β angle
109.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2IF2
Sb
4.00 · 40.0%
I
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3708
eV/atom
Formation energy
-1.1665
eV/atom
Corrected total energy
-36.9369
eV
Raw total energy
-36.9369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1577_spg109

Decomposition

SbI3 Sb SbF3

Computed at

2022-02-10 08:44:02.670270

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: agm003395445).

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 agm003395445
data_agm003395445
_cell_length_a     6.05755
_cell_length_b     6.05755
_cell_length_c     9.12939
_cell_angle_alpha  109.37569
_cell_angle_beta   109.37569
_cell_angle_gamma  90.00000
_cell_volume       295.83262
_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
  Sb1 Sb 0.48340 0.72291 0.96680 1.00000
  Sb2 Sb 0.49390 0.23340 0.46680 1.00000
  Sb3 Sb 0.97291 0.23340 0.46680 1.00000
  Sb4 Sb 0.48340 0.24390 0.96680 1.00000
  I1 I 0.99705 0.99705 0.99411 1.00000
  I2 I 0.24705 0.74705 0.49411 1.00000
  F1 F 0.60840 0.87539 0.21679 1.00000
  F2 F 0.59140 0.35840 0.71679 1.00000
  F3 F 0.12539 0.35840 0.71679 1.00000
  F4 F 0.60840 0.34140 0.21679 1.00000
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