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Ba2LiBr2N

Alexandria ALEX

Alex-ID: agm090193701 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba2LiBr2N
Alex-ID
agm090193701
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
164.31
ų
Cell a
4.1318
Å
Cell b
4.1318
Å
Cell c
11.1136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiBr2N
Ba
2.00 · 33.3%
Li
1.00 · 16.7%
Br
2.00 · 33.3%
N
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-1.3495
eV/atom
Corrected total energy
-25.1546
eV
Raw total energy
-25.1546
eV

Electronic Structure

Indirect band gap
1.3555
eV
Direct band gap
1.3745
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D2_311_spg166

Decomposition

Ba3Br3N Li3N

Computed at

2025-04-15 19:29:33

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: agm090193701).

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 agm090193701
data_agm090193701
_cell_length_a     4.13184
_cell_length_b     4.13184
_cell_length_c     11.11363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.31328
_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
  Ba1 Ba 0.33333 0.66667 0.36593 1.00000
  Ba2 Ba 0.66667 0.33333 0.63407 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.33333 0.66667 0.86362 1.00000
  Br2 Br 0.66667 0.33333 0.13638 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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