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InCN2

Alexandria ALEX

Alex-ID: agm080331805 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
InCN2
Alex-ID
agm080331805
Elements
3
Sites
24
Space group
I2_13 (#199)
Crystal system
cubic
Volume
481.03
ų
Cell a
8.5493
Å
Cell b
8.5493
Å
Cell c
8.5493
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCN2
In
6.00 · 25.0%
C
6.00 · 25.0%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
0.0981
eV/atom
Corrected total energy
-165.0354
eV
Raw total energy
-165.0354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3762
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_12578_spg199

Decomposition

In2(CN2)3 In

Computed at

2025-02-22 23:10:52

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: agm080331805).

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 agm080331805
data_agm080331805
_cell_length_a     8.54933
_cell_length_b     8.54933
_cell_length_c     8.54933
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       481.03192
_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 0.59911 0.34911 0.25000 1.00000
  In2 In 0.90089 0.15089 0.75000 1.00000
  In3 In 0.25000 0.59911 0.34911 1.00000
  In4 In 0.75000 0.90089 0.15089 1.00000
  In5 In 0.34911 0.25000 0.59911 1.00000
  In6 In 0.15089 0.75000 0.90089 1.00000
  C1 C 0.13534 0.88534 0.25000 1.00000
  C2 C 0.36466 0.61466 0.75000 1.00000
  C3 C 0.25000 0.13534 0.88534 1.00000
  C4 C 0.75000 0.36466 0.61466 1.00000
  C5 C 0.88534 0.25000 0.13534 1.00000
  C6 C 0.61466 0.75000 0.36466 1.00000
  N1 N 0.31875 0.49800 0.58730 1.00000
  N2 N 0.08930 0.00200 0.32075 1.00000
  N3 N 0.18125 0.76855 0.17925 1.00000
  N4 N 0.41070 0.73145 0.91270 1.00000
  N5 N 0.58730 0.31875 0.49800 1.00000
  N6 N 0.32075 0.08930 0.00200 1.00000
  N7 N 0.17925 0.18125 0.76855 1.00000
  N8 N 0.91270 0.41070 0.73145 1.00000
  N9 N 0.49800 0.58730 0.31875 1.00000
  N10 N 0.00200 0.32075 0.08930 1.00000
  N11 N 0.76855 0.17925 0.18125 1.00000
  N12 N 0.73145 0.91270 0.41070 1.00000
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