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Li4Nb3WN8

Alexandria ALEX

Alex-ID: agm004735366 · Space group: R-3m (#166)

Basic Information

Formula
Li4Nb3WN8
Alex-ID
agm004735366
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.36
ų
Cell a
6.1434
Å
Cell b
6.2295
Å
Cell c
6.1433
Å
α angle
119.55
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Nb3WN8
Li
4.00 · 25.0%
Nb
3.00 · 18.8%
W
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.9582
eV/atom
Corrected total energy
-129.7694
eV
Raw total energy
-129.7694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiNbN2 LiN3 W2N3 Li6WN4

Computed at

2023-02-04 14:19:12.852747

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: agm004735366).

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 agm004735366
data_agm004735366
_cell_length_a     6.14341
_cell_length_b     6.22945
_cell_length_c     6.14334
_cell_angle_alpha  119.55045
_cell_angle_beta   120.00038
_cell_angle_gamma  90.00000
_cell_volume       167.36497
_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 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.50000 0.00000 1.00000
  N1 N 0.23741 0.72471 0.98736 1.00000
  N2 N 0.23741 0.72472 0.47483 1.00000
  N3 N 0.25851 0.27559 0.51702 1.00000
  N4 N 0.74995 0.72471 0.98736 1.00000
  N5 N 0.25005 0.27529 0.01264 1.00000
  N6 N 0.74149 0.72441 0.48298 1.00000
  N7 N 0.76259 0.27528 0.52517 1.00000
  N8 N 0.76259 0.27529 0.01264 1.00000
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