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HEAS Data Platform · Materials Science Database

IN3

Alexandria ALEX

Alex-ID: agm005290310 · Space group: P-1 (#2)

Basic Information

Formula
IN3
Alex-ID
agm005290310
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
363.79
ų
Cell a
5.7684
Å
Cell b
7.3779
Å
Cell c
8.5585
Å
α angle
87.61
°
β angle
91.26
°
γ angle
90.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IN3
I
4.00 · 25.0%
N
12.00 · 75.0%

Energy & Stability

Energy above hull
0.8128
eV/atom
Formation energy
0.5507
eV/atom
Corrected total energy
-92.8188
eV
Raw total energy
-92.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1823
eV
DOS at Fermi level
6.1314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1902_spg2

Decomposition

IN4 I

Computed at

2023-05-07 09:10:48.477183

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: agm005290310).

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 agm005290310
data_agm005290310
_cell_length_a     5.76838
_cell_length_b     7.37787
_cell_length_c     8.55848
_cell_angle_alpha  87.61175
_cell_angle_beta   91.25862
_cell_angle_gamma  90.86047
_cell_volume       363.79465
_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 0.48481 0.04941 0.74245 1.00000
  I2 I 0.98429 0.94723 0.75735 1.00000
  I3 I 0.51519 0.95059 0.25755 1.00000
  I4 I 0.01571 0.05277 0.24265 1.00000
  N1 N 0.03235 0.55775 0.44114 1.00000
  N2 N 0.10620 0.47934 0.00956 1.00000
  N3 N 0.89380 0.52066 0.99044 1.00000
  N4 N 0.96765 0.44225 0.55886 1.00000
  N5 N 0.60650 0.52155 0.49240 1.00000
  N6 N 0.46577 0.54846 0.93538 1.00000
  N7 N 0.24978 0.57080 0.91403 1.00000
  N8 N 0.75215 0.41743 0.57759 1.00000
  N9 N 0.39350 0.47845 0.50760 1.00000
  N10 N 0.24785 0.58257 0.42241 1.00000
  N11 N 0.53423 0.45154 0.06462 1.00000
  N12 N 0.75022 0.42920 0.08597 1.00000
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