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CI

Alexandria ALEX

Alex-ID: agm005444183 · Space group: Cm (#8)

Basic Information

Formula
CI
Alex-ID
agm005444183
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.50
ų
Cell a
4.9428
Å
Cell b
4.9428
Å
Cell c
11.4764
Å
α angle
82.49
°
β angle
82.49
°
γ angle
34.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CI
C
3.00 · 50.0%
I
3.00 · 50.0%

Energy & Stability

Energy above hull
1.1689
eV/atom
Formation energy
1.1689
eV/atom
Corrected total energy
-25.3088
eV
Raw total energy
-25.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3329_spg8

Decomposition

I C

Computed at

2023-03-19 09:25:26.147944

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: agm005444183).

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 agm005444183
data_agm005444183
_cell_length_a     4.94276
_cell_length_b     4.94276
_cell_length_c     11.47644
_cell_angle_alpha  82.48509
_cell_angle_beta   82.48509
_cell_angle_gamma  34.29649
_cell_volume       156.50016
_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 0.20340 0.20340 0.67210 1.00000
  C2 C 0.69969 0.69969 0.61994 1.00000
  C3 C 0.70150 0.70150 0.49613 1.00000
  I1 I 0.88160 0.88160 0.11787 1.00000
  I2 I 0.07493 0.07493 0.41669 1.00000
  I3 I 0.27222 0.27222 0.84393 1.00000
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