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Li3Ni(WN3)2

Alexandria ALEX

Alex-ID: agm045140935 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ni(WN3)2
Alex-ID
agm045140935
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.07
ų
Cell a
5.1325
Å
Cell b
5.1325
Å
Cell c
5.3629
Å
α angle
80.85
°
β angle
80.85
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni(WN3)2
Li
3.00 · 25.0%
Ni
1.00 · 8.3%
W
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-0.5087
eV/atom
Corrected total energy
-91.2515
eV
Raw total energy
-91.2514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
4.2878
Total magnetisation
0.9296
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ni3N NiN2 W2N3 Li6WN4

Computed at

2024-08-14 10:32:25.782187

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: agm045140935).

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 agm045140935
data_agm045140935
_cell_length_a     5.13246
_cell_length_b     5.13246
_cell_length_c     5.36295
_cell_angle_alpha  80.84518
_cell_angle_beta   80.84518
_cell_angle_gamma  119.93536
_cell_volume       116.07375
_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 0.84148 0.15852 0.00000 1.00000
  Li2 Li 0.15852 0.84148 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  W1 W 0.66718 0.33282 0.50000 1.00000
  W2 W 0.33282 0.66718 0.50000 1.00000
  N1 N 0.59131 0.92658 0.72160 1.00000
  N2 N 0.73740 0.73740 0.27752 1.00000
  N3 N 0.40869 0.07342 0.27840 1.00000
  N4 N 0.92658 0.59131 0.72160 1.00000
  N5 N 0.26260 0.26260 0.72248 1.00000
  N6 N 0.07342 0.40869 0.27840 1.00000
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