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Li12Br5N2

Alexandria ALEX

Alex-ID: agm005687089 · Space group: C2/m (#12)

Basic Information

Formula
Li12Br5N2
Alex-ID
agm005687089
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.81
ų
Cell a
7.2815
Å
Cell b
8.1697
Å
Cell c
8.1697
Å
α angle
53.98
°
β angle
62.89
°
γ angle
62.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Br5N2
Li
12.00 · 63.2%
Br
5.00 · 26.3%
N
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.8913
eV/atom
Corrected total energy
-64.1702
eV
Raw total energy
-64.1702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6250
eV
DOS at Fermi level
1.4087
Total magnetisation
0.8464
μB

Additional Information

Prototype ID

A2B5C12_130_spg12

Decomposition

Li5Br2N LiBr Li

Computed at

2023-06-25 22:08:57.181144

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: agm005687089).

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 agm005687089
data_agm005687089
_cell_length_a     7.28150
_cell_length_b     8.16967
_cell_length_c     8.16967
_cell_angle_alpha  53.98220
_cell_angle_beta   62.89217
_cell_angle_gamma  62.89216
_cell_volume       337.80549
_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 0.17118 0.93969 0.93969 1.00000
  Li2 Li 0.23706 0.13918 0.55062 1.00000
  Li3 Li 0.23706 0.55062 0.13918 1.00000
  Li4 Li 0.82716 0.13171 0.70294 1.00000
  Li5 Li 0.82716 0.70294 0.13171 1.00000
  Li6 Li 0.86400 0.48798 0.48798 1.00000
  Li7 Li 0.13600 0.51202 0.51202 1.00000
  Li8 Li 0.17284 0.86829 0.29706 1.00000
  Li9 Li 0.17284 0.29706 0.86829 1.00000
  Li10 Li 0.76294 0.86082 0.44938 1.00000
  Li11 Li 0.76294 0.44938 0.86082 1.00000
  Li12 Li 0.82882 0.06031 0.06031 1.00000
  Br1 Br 0.03795 0.27430 0.27430 1.00000
  Br2 Br 0.56860 0.26201 0.26201 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Br4 Br 0.43140 0.73799 0.73799 1.00000
  Br5 Br 0.96205 0.72570 0.72570 1.00000
  N1 N 1.00000 0.75251 0.24749 1.00000
  N2 N 0.00000 0.24749 0.75251 1.00000
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