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H3I3N

Alexandria ALEX

Alex-ID: agm003542997 · Space group: C2/m (#12)

Basic Information

Formula
H3I3N
Alex-ID
agm003542997
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.79
ų
Cell a
10.2160
Å
Cell b
10.2160
Å
Cell c
6.2210
Å
α angle
111.17
°
β angle
111.17
°
γ angle
120.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3I3N
H
6.00 · 42.9%
I
6.00 · 42.9%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.2654
eV/atom
Corrected total energy
-48.3603
eV
Raw total energy
-48.3603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
8.9256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_388_spg12

Decomposition

H4I3N IN4 I

Computed at

2022-03-24 18:49:14.948015

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: agm003542997).

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 agm003542997
data_agm003542997
_cell_length_a     10.21597
_cell_length_b     10.21597
_cell_length_c     6.22101
_cell_angle_alpha  111.17489
_cell_angle_beta   111.17489
_cell_angle_gamma  120.47806
_cell_volume       383.79473
_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
  H1 H 0.97418 0.97418 0.13735 1.00000
  H2 H 0.82205 0.72945 0.97005 1.00000
  H3 H 0.72945 0.82205 0.97005 1.00000
  H4 H 0.17795 0.27055 0.02995 1.00000
  H5 H 0.27055 0.17795 0.02995 1.00000
  H6 H 0.02582 0.02582 0.86265 1.00000
  I1 I 0.62250 0.62250 0.32590 1.00000
  I2 I 0.24870 0.75130 0.50000 1.00000
  I3 I 0.75130 0.24870 0.50000 1.00000
  I4 I 0.24799 0.75201 0.00000 1.00000
  I5 I 0.75201 0.24799 0.00000 1.00000
  I6 I 0.37750 0.37750 0.67410 1.00000
  N1 N 0.82730 0.82730 0.95261 1.00000
  N2 N 0.17270 0.17270 0.04739 1.00000
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