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InH5N2

Alexandria ALEX

Alex-ID: agm011720596 · Space group: P1 (#1)

Basic Information

Formula
InH5N2
Alex-ID
agm011720596
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.94
ų
Cell a
5.0812
Å
Cell b
3.6116
Å
Cell c
6.3697
Å
α angle
113.23
°
β angle
95.39
°
γ angle
87.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH5N2
In
1.00 · 12.5%
H
5.00 · 62.5%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.3402
eV/atom
Corrected total energy
-37.5948
eV
Raw total energy
-37.5948
eV

Electronic Structure

Indirect band gap
2.8663
eV
Direct band gap
2.8663
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_888_spg1

Decomposition

H3N In InN

Computed at

2024-08-07 21:55:30.569668

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: agm011720596).

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 agm011720596
data_agm011720596
_cell_length_a     5.08121
_cell_length_b     3.61158
_cell_length_c     6.36972
_cell_angle_alpha  113.22668
_cell_angle_beta   95.39108
_cell_angle_gamma  87.49883
_cell_volume       106.94010
_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
  In1 In 0.39835 0.04392 0.25172 1.00000
  H1 H 0.03020 0.46039 0.09291 1.00000
  H2 H 0.25646 0.33632 0.90535 1.00000
  H3 H 0.27232 0.60015 0.63702 1.00000
  H4 H 0.04655 0.25758 0.54881 1.00000
  H5 H 0.74091 0.01593 0.23471 1.00000
  N1 N 0.24778 0.29377 0.58073 1.00000
  N2 N 0.23039 0.43786 0.07988 1.00000
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