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LiCo2N3

Alexandria ALEX

Alex-ID: agm005238514 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiCo2N3
Alex-ID
agm005238514
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
124.88
ų
Cell a
5.4152
Å
Cell b
5.4152
Å
Cell c
4.9442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2N3
Li
2.00 · 16.7%
Co
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-0.0882
eV/atom
Corrected total energy
-81.0958
eV
Raw total energy
-81.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.8367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

LiN3 Co

Computed at

2023-04-21 15:38:18.347210

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: agm005238514).

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 agm005238514
data_agm005238514
_cell_length_a     5.41518
_cell_length_b     5.41518
_cell_length_c     4.94418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.53544
_cell_volume       124.87717
_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 0.67267 0.67267 0.97938 1.00000
  Li2 Li 0.32733 0.32733 0.47938 1.00000
  Co1 Co 0.99757 0.32950 0.99134 1.00000
  Co2 Co 0.32950 0.99757 0.99134 1.00000
  Co3 Co 0.00243 0.67050 0.49134 1.00000
  Co4 Co 0.67050 0.00243 0.49134 1.00000
  N1 N 0.95376 0.33860 0.35540 1.00000
  N2 N 0.33860 0.95376 0.35540 1.00000
  N3 N 0.04624 0.66140 0.85540 1.00000
  N4 N 0.66140 0.04624 0.85540 1.00000
  N5 N 0.71314 0.71314 0.41514 1.00000
  N6 N 0.28686 0.28686 0.91514 1.00000
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