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Li4Br5N2

Alexandria ALEX

Alex-ID: agm005682707 · Space group: C2/m (#12)

Basic Information

Formula
Li4Br5N2
Alex-ID
agm005682707
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.54
ų
Cell a
3.4962
Å
Cell b
10.5432
Å
Cell c
10.2704
Å
α angle
93.27
°
β angle
120.45
°
γ angle
99.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Br5N2
Li
4.00 · 36.4%
Br
5.00 · 45.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-1.0844
eV/atom
Corrected total energy
-43.8534
eV
Raw total energy
-43.8534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
3.3549
Total magnetisation
0.3309
μB

Additional Information

Prototype ID

A2B4C5_941_spg12

Decomposition

LiBrN2 LiBr Br

Computed at

2023-06-22 06:27:12.852869

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: agm005682707).

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 agm005682707
data_agm005682707
_cell_length_a     3.49620
_cell_length_b     10.54319
_cell_length_c     10.27040
_cell_angle_alpha  93.26555
_cell_angle_beta   120.44527
_cell_angle_gamma  99.45360
_cell_volume       317.53962
_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 0.55176 0.56802 0.18019 1.00000
  Li2 Li 0.06988 0.18499 0.98522 1.00000
  Li3 Li 0.44824 0.43198 0.81981 1.00000
  Li4 Li 0.93012 0.81501 0.01478 1.00000
  Br1 Br 0.84520 0.37215 0.10695 1.00000
  Br2 Br 0.15480 0.62785 0.89305 1.00000
  Br3 Br 0.30250 0.75575 0.28584 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.69750 0.24425 0.71416 1.00000
  N1 N 0.08494 0.48858 0.55924 1.00000
  N2 N 0.91506 0.51142 0.44076 1.00000
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