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Li3Nb(ReN3)2

Alexandria ALEX

Alex-ID: agm040487980 · Space group: C2/m (#12)

Basic Information

Formula
Li3Nb(ReN3)2
Alex-ID
agm040487980
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.74
ų
Cell a
7.0184
Å
Cell b
7.0184
Å
Cell c
6.1844
Å
α angle
72.70
°
β angle
72.70
°
γ angle
24.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Nb(ReN3)2
Li
3.00 · 25.0%
Nb
1.00 · 8.3%
Re
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.6076
eV/atom
Corrected total energy
-95.7131
eV
Raw total energy
-95.7131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
5.0224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Li2ReN3 Re2N3 LiNb2N3 Li5ReN4

Computed at

2024-08-14 10:52:26.418468

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: agm040487980).

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 agm040487980
data_agm040487980
_cell_length_a     7.01844
_cell_length_b     7.01844
_cell_length_c     6.18442
_cell_angle_alpha  72.70155
_cell_angle_beta   72.70155
_cell_angle_gamma  24.36918
_cell_volume       119.73974
_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 0.50000 0.50000 1.00000
  Li2 Li 0.16648 0.16648 0.15814 1.00000
  Li3 Li 0.83352 0.83352 0.84186 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Re1 Re 0.17584 0.17584 0.64537 1.00000
  Re2 Re 0.82416 0.82416 0.35463 1.00000
  N1 N 0.66395 0.66395 0.89057 1.00000
  N2 N 0.33396 0.33396 0.58406 1.00000
  N3 N 0.33605 0.33605 0.10943 1.00000
  N4 N 0.99000 0.99000 0.24245 1.00000
  N5 N 0.01000 0.01000 0.75755 1.00000
  N6 N 0.66604 0.66604 0.41594 1.00000
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