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Li4WN3

Alexandria ALEX

Alex-ID: agm006100705 · Space group: Cc (#9)

Basic Information

Formula
Li4WN3
Alex-ID
agm006100705
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
189.13
ų
Cell a
5.5654
Å
Cell b
5.8109
Å
Cell c
7.1319
Å
α angle
108.27
°
β angle
90.00
°
γ angle
118.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4WN3
N
6.00 · 37.5%
W
2.00 · 12.5%
Li
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-0.6529
eV/atom
Corrected total energy
-99.3787
eV
Raw total energy
-99.3787
eV

Electronic Structure

Indirect band gap
0.4695
eV
Direct band gap
0.4847
eV
DOS at Fermi level
-0.0265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_81_spg9

Decomposition

WN Li6WN4

Computed at

2023-09-28 23:03:05.820229

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: agm006100705).

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 agm006100705
data_agm006100705
_cell_length_a     5.56541
_cell_length_b     5.81086
_cell_length_c     7.13187
_cell_angle_alpha  108.26512
_cell_angle_beta   90.00031
_cell_angle_gamma  118.61208
_cell_volume       189.13437
_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
  N1 N 0.64282 0.31828 0.85786 1.00000
  N2 N 0.67546 0.31828 0.35786 1.00000
  N3 N 0.27456 0.61808 0.61934 1.00000
  N4 N 0.34352 0.61808 0.11934 1.00000
  N5 N 0.87888 0.89226 0.79346 1.00000
  N6 N 0.01338 0.89226 0.29346 1.00000
  W1 W 0.59478 0.95702 0.74792 1.00000
  W2 W 0.36224 0.95702 0.24792 1.00000
  Li1 Li 0.25788 0.23448 0.93518 1.00000
  Li2 Li 0.97661 0.23448 0.43518 1.00000
  Li3 Li 0.54110 0.43213 0.63807 1.00000
  Li4 Li 0.89103 0.43213 0.13807 1.00000
  Li5 Li 0.03850 0.60039 0.83155 1.00000
  Li6 Li 0.56189 0.60038 0.33155 1.00000
  Li7 Li 0.00512 0.72711 0.52646 1.00000
  Li8 Li 0.72200 0.72711 0.02646 1.00000
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