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Li2Nb3InN6

Alexandria ALEX

Alex-ID: agm043147251 · Space group: C2/m (#12)

Basic Information

Formula
Li2Nb3InN6
Alex-ID
agm043147251
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.73
ų
Cell a
5.3700
Å
Cell b
5.3700
Å
Cell c
5.6316
Å
α angle
81.09
°
β angle
81.09
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Nb3InN6
Li
2.00 · 16.7%
Nb
3.00 · 25.0%
In
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.8323
eV/atom
Corrected total energy
-94.5089
eV
Raw total energy
-94.5089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.4855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

LiNbN2 LiNb2N3 InN

Computed at

2024-08-08 00:59:44.893964

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: agm043147251).

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 agm043147251
data_agm043147251
_cell_length_a     5.37005
_cell_length_b     5.37005
_cell_length_c     5.63162
_cell_angle_alpha  81.09211
_cell_angle_beta   81.09211
_cell_angle_gamma  119.99931
_cell_volume       133.73024
_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 0.66544 0.33456 0.00000 1.00000
  Li2 Li 0.33456 0.66544 0.00000 1.00000
  Nb1 Nb 0.82927 0.17073 0.50000 1.00000
  Nb2 Nb 0.17073 0.82927 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  N1 N 0.57702 0.90866 0.27160 1.00000
  N2 N 0.76049 0.76049 0.72616 1.00000
  N3 N 0.42298 0.09134 0.72840 1.00000
  N4 N 0.90866 0.57702 0.27160 1.00000
  N5 N 0.23951 0.23951 0.27384 1.00000
  N6 N 0.09134 0.42298 0.72840 1.00000
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