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Li5CoN3

Alexandria ALEX

Alex-ID: agm005963365 · Space group: P2/m (#10)

Basic Information

Formula
Li5CoN3
Alex-ID
agm005963365
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
197.24
ų
Cell a
3.1154
Å
Cell b
4.5578
Å
Cell c
13.9291
Å
α angle
94.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5CoN3
Li
10.00 · 55.6%
Co
2.00 · 11.1%
N
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.3321
eV/atom
Corrected total energy
-87.0785
eV
Raw total energy
-87.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
9.6836
Total magnetisation
4.9225
μB

Additional Information

Prototype ID

AB3C5_13_spg10

Decomposition

Li3CoN2 Li3N LiN

Computed at

2023-07-31 22:43:37.046336

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: agm005963365).

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 agm005963365
data_agm005963365
_cell_length_a     3.11535
_cell_length_b     4.55778
_cell_length_c     13.92908
_cell_angle_alpha  94.25276
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.23575
_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 0.50000 0.78451 0.72229 1.00000
  Li2 Li 0.50000 0.83273 0.06972 1.00000
  Li3 Li 0.50000 0.77954 0.39600 1.00000
  Li4 Li 0.00000 0.68542 0.89610 1.00000
  Li5 Li 0.00000 0.70701 0.56251 1.00000
  Li6 Li 0.00000 0.29299 0.43749 1.00000
  Li7 Li 0.00000 0.31458 0.10390 1.00000
  Li8 Li 0.50000 0.16727 0.93028 1.00000
  Li9 Li 0.50000 0.22046 0.60400 1.00000
  Li10 Li 0.50000 0.21549 0.27771 1.00000
  Co1 Co 0.00000 0.71984 0.23215 1.00000
  Co2 Co 0.00000 0.28016 0.76785 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.01918 0.67350 1.00000
  N3 N 0.00000 0.98082 0.32650 1.00000
  N4 N 0.50000 0.43539 0.81323 1.00000
  N5 N 0.50000 0.50000 0.50000 1.00000
  N6 N 0.50000 0.56461 0.18677 1.00000
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