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HEAS Data Platform · Materials Science Database

CoI7N6

Alexandria ALEX

Alex-ID: agm005276018 · Space group: C2/m (#12)

Basic Information

Formula
CoI7N6
Alex-ID
agm005276018
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.63
ų
Cell a
7.0551
Å
Cell b
7.0551
Å
Cell c
12.0648
Å
α angle
69.81
°
β angle
69.81
°
γ angle
43.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoI7N6
Co
1.00 · 7.1%
I
7.00 · 50.0%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
1.3092
eV/atom
Formation energy
1.1334
eV/atom
Corrected total energy
-49.8222
eV
Raw total energy
-49.8222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.6135
Total magnetisation
3.7618
μB

Additional Information

Prototype ID

AB6C7_52_spg12

Decomposition

CoI3 IN4 I

Computed at

2023-05-06 19:35:22.851676

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: agm005276018).

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 agm005276018
data_agm005276018
_cell_length_a     7.05509
_cell_length_b     7.05509
_cell_length_c     12.06477
_cell_angle_alpha  69.80750
_cell_angle_beta   69.80750
_cell_angle_gamma  43.18937
_cell_volume       381.63016
_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 0.50000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.78009 0.78009 0.40164 1.00000
  I3 I 0.21991 0.21991 0.59836 1.00000
  I4 I 0.08075 0.08075 0.32316 1.00000
  I5 I 0.91925 0.91925 0.67684 1.00000
  I6 I 0.33395 0.33395 0.00207 1.00000
  I7 I 0.66605 0.66605 0.99793 1.00000
  N1 N 0.64218 0.64218 0.37110 1.00000
  N2 N 0.35782 0.35782 0.62890 1.00000
  N3 N 0.79321 0.29151 0.58766 1.00000
  N4 N 0.29151 0.79321 0.58766 1.00000
  N5 N 0.20679 0.70849 0.41234 1.00000
  N6 N 0.70849 0.20679 0.41234 1.00000
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