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CoI3

Alexandria ALEX

Alex-ID: agm070925656 · Space group: P4_332 (#212)

Basic Information

Formula
CoI3
Alex-ID
agm070925656
Elements
2
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,211.15
ų
Cell a
10.6594
Å
Cell b
10.6594
Å
Cell c
10.6594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoI3
Co
4.00 · 25.0%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
0.1432
eV/atom
Corrected total energy
-44.8056
eV
Raw total energy
-44.8056
eV

Electronic Structure

Indirect band gap
0.5838
eV
Direct band gap
0.5843
eV
DOS at Fermi level
-1.9008
Total magnetisation
15.6758
μB

Additional Information

Prototype ID

AB3_4115_spg62

Decomposition

CoI3

Computed at

2024-08-06 04:57:11.220706

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: agm070925656).

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 agm070925656
data_agm070925656
_cell_length_a     10.65940
_cell_length_b     10.65940
_cell_length_c     10.65940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1211.14958
_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
  Co1 Co 0.62500 0.62500 0.62500 1.00000
  Co2 Co 0.87500 0.37500 0.12500 1.00000
  Co3 Co 0.37500 0.12500 0.87500 1.00000
  Co4 Co 0.12500 0.87500 0.37500 1.00000
  I1 I 0.12500 0.71419 0.53581 1.00000
  I2 I 0.37500 0.28581 0.03581 1.00000
  I3 I 0.87500 0.21419 0.96419 1.00000
  I4 I 0.62500 0.78581 0.46419 1.00000
  I5 I 0.53581 0.12500 0.71419 1.00000
  I6 I 0.03581 0.37500 0.28581 1.00000
  I7 I 0.96419 0.87500 0.21419 1.00000
  I8 I 0.46419 0.62500 0.78581 1.00000
  I9 I 0.71419 0.53581 0.12500 1.00000
  I10 I 0.28581 0.03581 0.37500 1.00000
  I11 I 0.21419 0.96419 0.87500 1.00000
  I12 I 0.78581 0.46419 0.62500 1.00000
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