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I4Cl

Alexandria ALEX

Alex-ID: agm005544574 · Space group: P1 (#1)

Basic Information

Formula
I4Cl
Alex-ID
agm005544574
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
626.53
ų
Cell a
9.8946
Å
Cell b
6.4389
Å
Cell c
17.3689
Å
α angle
98.82
°
β angle
126.26
°
γ angle
118.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I4Cl
I
8.00 · 80.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.1625
eV/atom
Corrected total energy
-16.5337
eV
Raw total energy
-16.5337
eV

Electronic Structure

Indirect band gap
1.4847
eV
Direct band gap
1.5168
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_626_spg1

Decomposition

ICl I

Computed at

2023-05-29 05:51:08.011348

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: agm005544574).

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 agm005544574
data_agm005544574
_cell_length_a     9.89456
_cell_length_b     6.43886
_cell_length_c     17.36892
_cell_angle_alpha  98.81519
_cell_angle_beta   126.26185
_cell_angle_gamma  118.03370
_cell_volume       626.53350
_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 0.52450 0.29700 0.36162 1.00000
  I2 I 0.22630 0.28885 0.48573 1.00000
  I3 I 0.00168 0.61245 0.97065 1.00000
  I4 I 0.25907 0.15016 0.64928 1.00000
  I5 I 0.53171 0.11400 0.98377 1.00000
  I6 I 0.01571 0.66156 0.15287 1.00000
  I7 I 0.41575 0.64420 0.81779 1.00000
  I8 I 0.83820 0.26883 0.40964 1.00000
  Cl1 Cl 0.98125 0.56623 0.82014 1.00000
  Cl2 Cl 0.20585 0.39676 0.34854 1.00000
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