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Li3Mn2NbN6

Alexandria ALEX

Alex-ID: agm032302258 · Space group: C2/m (#12)

Basic Information

Formula
Li3Mn2NbN6
Alex-ID
agm032302258
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.65
ų
Cell a
6.7519
Å
Cell b
6.7519
Å
Cell c
6.0507
Å
α angle
74.11
°
β angle
74.11
°
γ angle
25.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2NbN6
Li
3.00 · 25.0%
Mn
2.00 · 16.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.5907
eV/atom
Corrected total energy
-88.9536
eV
Raw total energy
-88.9536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
4.2125
Total magnetisation
4.1095
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Li3(MnN2)2 LiNbN2 LiN3 MnN

Computed at

2024-08-08 01:08:12.847076

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: agm032302258).

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 agm032302258
data_agm032302258
_cell_length_a     6.75193
_cell_length_b     6.75193
_cell_length_c     6.05066
_cell_angle_alpha  74.11374
_cell_angle_beta   74.11374
_cell_angle_gamma  25.42095
_cell_volume       113.65185
_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 0.16762 0.16762 0.17953 1.00000
  Li3 Li 0.83238 0.83238 0.82047 1.00000
  Mn1 Mn 0.17439 0.17439 0.67141 1.00000
  Mn2 Mn 0.82561 0.82561 0.32859 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66660 0.66660 0.89089 1.00000
  N2 N 0.32195 0.32195 0.55852 1.00000
  N3 N 0.33340 0.33340 0.10911 1.00000
  N4 N 0.99107 0.99107 0.24545 1.00000
  N5 N 0.00893 0.00893 0.75455 1.00000
  N6 N 0.67805 0.67805 0.44148 1.00000
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