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LiCoWN3

Alexandria ALEX

Alex-ID: agm005037101 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCoWN3
Alex-ID
agm005037101
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
144.35
ų
Cell a
3.0068
Å
Cell b
5.9629
Å
Cell c
8.6323
Å
α angle
111.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoWN3
Li
2.00 · 16.7%
Co
2.00 · 16.7%
W
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.3807
eV/atom
Corrected total energy
-96.2644
eV
Raw total energy
-96.2644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
5.8286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_492_spg11

Decomposition

CoN LiN3 W2N3 Li6WN4

Computed at

2022-07-06 00:29:58.604139

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: agm005037101).

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 agm005037101
data_agm005037101
_cell_length_a     3.00677
_cell_length_b     5.96291
_cell_length_c     8.63228
_cell_angle_alpha  111.14481
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.34883
_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 0.25000 0.18949 0.13543 1.00000
  Li2 Li 0.75000 0.81051 0.86457 1.00000
  Co1 Co 0.25000 0.03273 0.61215 1.00000
  Co2 Co 0.75000 0.96727 0.38785 1.00000
  W1 W 0.25000 0.69561 0.14757 1.00000
  W2 W 0.75000 0.30439 0.85243 1.00000
  N1 N 0.75000 0.93306 0.15397 1.00000
  N2 N 0.25000 0.06694 0.84603 1.00000
  N3 N 0.25000 0.78679 0.40441 1.00000
  N4 N 0.75000 0.21321 0.59559 1.00000
  N5 N 0.75000 0.43905 0.11237 1.00000
  N6 N 0.25000 0.56095 0.88763 1.00000
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