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I3N

Alexandria ALEX

Alex-ID: agm005247701 · Space group: Pnma (#62)

Basic Information

Formula
I3N
Alex-ID
agm005247701
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
859.86
ų
Cell a
8.6236
Å
Cell b
8.9855
Å
Cell c
11.0966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I3N
I
12.00 · 75.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.9049
eV/atom
Formation energy
0.8175
eV/atom
Corrected total energy
-37.3314
eV
Raw total energy
-37.3314
eV

Electronic Structure

Indirect band gap
1.1030
eV
Direct band gap
1.1030
eV
DOS at Fermi level
-0.0132
Total magnetisation
7.9195
μB

Additional Information

Prototype ID

AB3_1079_spg62

Decomposition

IN4 I

Computed at

2023-05-07 09:06:59.024926

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: agm005247701).

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 agm005247701
data_agm005247701
_cell_length_a     8.62362
_cell_length_b     8.98554
_cell_length_c     11.09664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       859.85601
_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 0.75000 0.38407 0.73307 1.00000
  I2 I 0.75000 0.88407 0.76693 1.00000
  I3 I 0.25000 0.61593 0.26693 1.00000
  I4 I 0.25000 0.11593 0.23307 1.00000
  I5 I 0.75000 0.16432 0.08017 1.00000
  I6 I 0.75000 0.66432 0.41983 1.00000
  I7 I 0.25000 0.83568 0.91983 1.00000
  I8 I 0.25000 0.33568 0.58017 1.00000
  I9 I 0.75000 0.91382 0.24947 1.00000
  I10 I 0.75000 0.41382 0.25053 1.00000
  I11 I 0.25000 0.08618 0.75053 1.00000
  I12 I 0.25000 0.58618 0.74947 1.00000
  N1 N 0.75000 0.68218 0.83341 1.00000
  N2 N 0.75000 0.18218 0.66659 1.00000
  N3 N 0.25000 0.31782 0.16659 1.00000
  N4 N 0.25000 0.81782 0.33341 1.00000
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