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I3Cl

Alexandria ALEX

Alex-ID: agm005543563 · Space group: P1 (#1)

Basic Information

Formula
I3Cl
Alex-ID
agm005543563
Elements
2
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.82
ų
Cell a
5.0354
Å
Cell b
6.7582
Å
Cell c
7.9593
Å
α angle
103.00
°
β angle
89.58
°
γ angle
50.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I3Cl
I
3.00 · 75.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-6.3343
eV
Raw total energy
-6.3343
eV

Electronic Structure

Indirect band gap
0.0257
eV
Direct band gap
0.0257
eV
DOS at Fermi level
0.9140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1943_spg1

Decomposition

ICl I

Computed at

2023-05-28 17:31:26.089714

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: agm005543563).

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 agm005543563
data_agm005543563
_cell_length_a     5.03541
_cell_length_b     6.75816
_cell_length_c     7.95930
_cell_angle_alpha  103.00310
_cell_angle_beta   89.57853
_cell_angle_gamma  50.91454
_cell_volume       200.82264
_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 0.01751 0.01650 0.49820 1.00000
  I2 I 0.51530 0.92913 0.93606 1.00000
  I3 I 0.03818 0.49911 0.06276 1.00000
  Cl1 Cl 0.42901 0.50014 0.50298 1.00000
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