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H4IN

Alexandria ALEX

Alex-ID: agm003201751 · Space group: Imm2 (#44)

Basic Information

Formula
H4IN
Alex-ID
agm003201751
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
101.30
ų
Cell a
5.2072
Å
Cell b
5.2072
Å
Cell c
5.2072
Å
α angle
120.73
°
β angle
117.10
°
γ angle
91.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4IN
H
4.00 · 66.7%
I
1.00 · 16.7%
N
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.6122
eV/atom
Corrected total energy
-26.1350
eV
Raw total energy
-26.1350
eV

Electronic Structure

Indirect band gap
3.8346
eV
Direct band gap
3.8346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_404_spg44

Decomposition

H4IN

Computed at

2021-12-05 13:15:24.668273

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: agm003201751).

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 agm003201751
data_agm003201751
_cell_length_a     5.20725
_cell_length_b     5.20725
_cell_length_c     5.20725
_cell_angle_alpha  120.73109
_cell_angle_beta   117.09603
_cell_angle_gamma  91.92019
_cell_volume       101.29646
_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 0.84374 0.86647 0.71021 1.00000
  H2 H 0.15626 0.86647 0.02273 1.00000
  H3 H 0.88134 0.97825 0.09691 1.00000
  H4 H 0.11866 0.21557 0.09691 1.00000
  I1 I 0.50000 0.53885 0.03885 1.00000
  N1 N 0.00000 0.98538 0.98538 1.00000
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