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Li(CN)2

Alexandria ALEX

Alex-ID: agm005507101 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li(CN)2
Alex-ID
agm005507101
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.85
ų
Cell a
6.2158
Å
Cell b
6.2158
Å
Cell c
3.4828
Å
α angle
85.50
°
β angle
85.50
°
γ angle
106.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CN)2
Li
2.00 · 20.0%
C
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4086
eV/atom
Formation energy
-0.0073
eV/atom
Corrected total energy
-72.6063
eV
Raw total energy
-72.6063
eV

Electronic Structure

Indirect band gap
2.0370
eV
Direct band gap
2.2127
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1237_spg12

Decomposition

Li2CN2 N2 C

Computed at

2023-03-20 07:02:31.428599

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: agm005507101).

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 agm005507101
data_agm005507101
_cell_length_a     6.21581
_cell_length_b     6.21581
_cell_length_c     3.48278
_cell_angle_alpha  85.49592
_cell_angle_beta   85.49592
_cell_angle_gamma  106.57283
_cell_volume       127.85405
_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
  Li1 Li 0.63846 0.36154 0.50000 1.00000
  Li2 Li 0.36154 0.63846 0.50000 1.00000
  C1 C 0.88199 0.11801 0.00000 1.00000
  C2 C 0.14056 0.14056 0.80339 1.00000
  C3 C 0.11801 0.88199 0.00000 1.00000
  C4 C 0.85944 0.85944 0.19661 1.00000
  N1 N 0.70757 0.70757 0.36632 1.00000
  N2 N 0.23878 0.76122 0.00000 1.00000
  N3 N 0.76122 0.23878 0.00000 1.00000
  N4 N 0.29243 0.29243 0.63368 1.00000
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