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InCN2

Alexandria ALEX

Alex-ID: agm002140255 · Space group: Pnma (#62)

Basic Information

Formula
InCN2
Alex-ID
agm002140255
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
236.37
ų
Cell a
3.7090
Å
Cell b
5.3221
Å
Cell c
11.9744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCN2
C
4.00 · 25.0%
N
8.00 · 50.0%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-110.6524
eV
Raw total energy
-110.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0906
eV
DOS at Fermi level
2.7534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_596_spg33

Decomposition

In2(CN2)3 In

Computed at

2023-03-24 19:31:47.742761

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: agm002140255).

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 agm002140255
data_agm002140255
_cell_length_a     3.70898
_cell_length_b     5.32211
_cell_length_c     11.97442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.37053
_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
  C1 C 0.25000 0.61355 0.10247 1.00000
  C2 C 0.75000 0.38645 0.89753 1.00000
  C3 C 0.25000 0.11355 0.39753 1.00000
  C4 C 0.75000 0.88645 0.60247 1.00000
  N1 N 0.75000 0.65950 0.57488 1.00000
  N2 N 0.25000 0.34050 0.42512 1.00000
  N3 N 0.75000 0.15950 0.92512 1.00000
  N4 N 0.25000 0.84050 0.07488 1.00000
  N5 N 0.75000 0.10760 0.63053 1.00000
  N6 N 0.25000 0.89240 0.36947 1.00000
  N7 N 0.75000 0.60760 0.86947 1.00000
  N8 N 0.25000 0.39240 0.13053 1.00000
  In1 In 0.25000 0.88910 0.87315 1.00000
  In2 In 0.75000 0.11090 0.12685 1.00000
  In3 In 0.25000 0.38910 0.62685 1.00000
  In4 In 0.75000 0.61090 0.37315 1.00000
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