Navigation

HEAS Data Platform · Materials Science Database

CI2

Alexandria ALEX

Alex-ID: agm005447211 · Space group: Imma (#74)

Basic Information

Formula
CI2
Alex-ID
agm005447211
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
261.49
ų
Cell a
8.4027
Å
Cell b
8.4027
Å
Cell c
8.4027
Å
α angle
150.05
°
β angle
116.46
°
γ angle
71.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CI2
C
2.00 · 33.3%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
1.3286
eV/atom
Formation energy
1.3286
eV/atom
Corrected total energy
-16.6767
eV
Raw total energy
-16.6767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2950
eV
DOS at Fermi level
0.9543
Total magnetisation
1.1572
μB

Additional Information

Prototype ID

AB2_2566_spg74

Decomposition

I C

Computed at

2023-03-19 07:47:25.898389

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: agm005447211).

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 agm005447211
data_agm005447211
_cell_length_a     8.40271
_cell_length_b     8.40271
_cell_length_c     8.40271
_cell_angle_alpha  150.05240
_cell_angle_beta   116.45539
_cell_angle_gamma  71.82121
_cell_volume       261.49105
_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
  C1 C 0.77744 0.52744 0.25000 1.00000
  C2 C 0.22256 0.47256 0.75000 1.00000
  I1 I 0.17070 0.92070 0.25000 1.00000
  I2 I 0.82930 0.07930 0.75000 1.00000
  I3 I 0.62312 0.37312 0.25000 1.00000
  I4 I 0.37688 0.62688 0.75000 1.00000
Get direct link