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IF7

Alexandria ALEX

Alex-ID: agm005263941 · Space group: P-1 (#2)

Basic Information

Formula
IF7
Alex-ID
agm005263941
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
244.47
ų
Cell a
5.1848
Å
Cell b
5.9981
Å
Cell c
8.7804
Å
α angle
91.65
°
β angle
90.55
°
γ angle
116.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IF7
I
2.00 · 12.5%
F
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.7026
eV/atom
Corrected total energy
-50.2301
eV
Raw total energy
-50.2301
eV

Electronic Structure

Indirect band gap
1.5791
eV
Direct band gap
1.6868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_63_spg2

Decomposition

IF7

Computed at

2024-02-22 18:27:27

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: agm005263941).

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 agm005263941
data_agm005263941
_cell_length_a     5.18475
_cell_length_b     5.99806
_cell_length_c     8.78036
_cell_angle_alpha  91.65035
_cell_angle_beta   90.55487
_cell_angle_gamma  116.36765
_cell_volume       244.46916
_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 0.23009 0.28408 0.99954 1.00000
  I2 I 0.75202 0.82267 0.50038 1.00000
  F1 F 0.66670 0.88509 0.70349 1.00000
  F2 F 0.82525 0.60151 0.36964 1.00000
  F3 F 0.31316 0.21999 0.20040 1.00000
  F4 F 0.15890 0.50485 0.13140 1.00000
  F5 F 0.32229 0.22516 0.79715 1.00000
  F6 F 0.85086 0.62235 0.62903 1.00000
  F7 F 0.67319 0.88528 0.29831 1.00000
  F8 F 0.83533 0.08500 0.00184 1.00000
  F9 F 0.61614 0.51052 0.00587 1.00000
  F10 F 0.22851 0.96559 0.99177 1.00000
  F11 F 0.14521 0.02598 0.49891 1.00000
  F12 F 0.13151 0.48442 0.87104 1.00000
  F13 F 0.36589 0.59757 0.49493 1.00000
  F14 F 0.74135 0.13633 0.50630 1.00000
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