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IOF2

Alexandria ALEX

Alex-ID: agm005704651 · Space group: P2/c (#13)

Basic Information

Formula
IOF2
Alex-ID
agm005704651
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
369.41
ų
Cell a
5.4510
Å
Cell b
6.9510
Å
Cell c
10.0215
Å
α angle
90.25
°
β angle
89.73
°
γ angle
76.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IOF2
I
4.00 · 25.0%
O
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
-1.2521
eV/atom
Corrected total energy
-57.4312
eV
Raw total energy
-54.6220
eV

Electronic Structure

Indirect band gap
0.2472
eV
Direct band gap
0.2676
eV
DOS at Fermi level
2.3265
Total magnetisation
4.0494
μB

Additional Information

Prototype ID

ABC2_9470_spg13

Decomposition

IO2F IOF3 I

Computed at

2023-07-13 08:04:26.836584

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: agm005704651).

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 agm005704651
data_agm005704651
_cell_length_a     5.45104
_cell_length_b     6.95097
_cell_length_c     10.02152
_cell_angle_alpha  90.24916
_cell_angle_beta   89.72741
_cell_angle_gamma  76.62834
_cell_volume       369.41178
_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
  I1 I 0.99620 0.25018 0.37706 1.00000
  I2 I 0.00380 0.74982 0.62294 1.00000
  I3 I 0.49856 0.25054 0.10007 1.00000
  I4 I 0.50144 0.74946 0.89993 1.00000
  O1 O 0.73200 0.60287 0.78448 1.00000
  O2 O 0.26800 0.39713 0.21552 1.00000
  O3 O 0.27246 0.89588 0.78571 1.00000
  O4 O 0.72754 0.10412 0.21429 1.00000
  F1 F 0.30448 0.03675 0.09748 1.00000
  F2 F 0.69552 0.96325 0.90252 1.00000
  F3 F 0.80635 0.53119 0.38716 1.00000
  F4 F 0.19365 0.46881 0.61284 1.00000
  F5 F 0.30749 0.53573 0.90163 1.00000
  F6 F 0.69251 0.46427 0.09837 1.00000
  F7 F 0.81399 0.03082 0.61612 1.00000
  F8 F 0.18601 0.96918 0.38388 1.00000
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