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LiTa3(NbN3)2

Alexandria ALEX

Alex-ID: agm040298099 · Space group: C2/m (#12)

Basic Information

Formula
LiTa3(NbN3)2
Alex-ID
agm040298099
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.54
ų
Cell a
5.4118
Å
Cell b
5.4118
Å
Cell c
5.3409
Å
α angle
80.35
°
β angle
80.35
°
γ angle
120.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa3(NbN3)2
Li
1.00 · 8.3%
Ta
3.00 · 25.0%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-1.2211
eV/atom
Corrected total energy
-119.9795
eV
Raw total energy
-119.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
5.1776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

LiTa3N4 NbN

Computed at

2024-08-14 11:07:42.459352

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: agm040298099).

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 agm040298099
data_agm040298099
_cell_length_a     5.41175
_cell_length_b     5.41175
_cell_length_c     5.34090
_cell_angle_alpha  80.34741
_cell_angle_beta   80.34741
_cell_angle_gamma  120.69692
_cell_volume       126.54106
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.83615 0.16385 0.50000 1.00000
  Ta2 Ta 0.16385 0.83615 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.67013 0.32987 0.00000 1.00000
  Nb2 Nb 0.32987 0.67013 0.00000 1.00000
  N1 N 0.58928 0.91180 0.25728 1.00000
  N2 N 0.75836 0.75836 0.74916 1.00000
  N3 N 0.41072 0.08820 0.74272 1.00000
  N4 N 0.91180 0.58928 0.25728 1.00000
  N5 N 0.24164 0.24164 0.25084 1.00000
  N6 N 0.08820 0.41072 0.74272 1.00000
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