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I5N2

Alexandria ALEX

Alex-ID: agm005256841 · Space group: P6_3mc (#186)

Basic Information

Formula
I5N2
Alex-ID
agm005256841
Elements
2
Sites
14
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
642.96
ų
Cell a
8.9703
Å
Cell b
8.9703
Å
Cell c
9.2266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I5N2
I
10.00 · 71.4%
N
4.00 · 28.6%

Energy & Stability

Energy above hull
0.9053
eV/atom
Formation energy
0.8054
eV/atom
Corrected total energy
-36.0354
eV
Raw total energy
-36.0354
eV

Electronic Structure

Indirect band gap
0.3207
eV
Direct band gap
0.4241
eV
DOS at Fermi level
2.7887
Total magnetisation
6.0058
μB

Additional Information

Prototype ID

A2B5_134_spg186

Decomposition

IN4 I

Computed at

2023-05-06 17:58:47.545396

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: agm005256841).

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 agm005256841
data_agm005256841
_cell_length_a     8.97025
_cell_length_b     8.97025
_cell_length_c     9.22662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       642.95817
_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 0.00000 0.00000 0.08616 1.00000
  I2 I 0.00000 0.00000 0.58616 1.00000
  I3 I 0.19797 0.39595 0.52001 1.00000
  I4 I 0.19797 0.80203 0.52001 1.00000
  I5 I 0.60405 0.80203 0.52001 1.00000
  I6 I 0.80203 0.60405 0.02001 1.00000
  I7 I 0.80203 0.19797 0.02001 1.00000
  I8 I 0.39595 0.19797 0.02001 1.00000
  I9 I 0.33333 0.66667 0.08854 1.00000
  I10 I 0.66667 0.33333 0.58854 1.00000
  N1 N 0.33333 0.66667 0.49662 1.00000
  N2 N 0.66667 0.33333 0.99662 1.00000
  N3 N 0.66667 0.33333 0.37634 1.00000
  N4 N 0.33333 0.66667 0.87634 1.00000
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