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Ba4Li(BN2)3

Alexandria ALEX

Alex-ID: agm003216396 · Space group: Im-3m (#229)

Basic Information

Formula
Ba4Li(BN2)3
Alex-ID
agm003216396
Elements
4
Sites
14
Space group
Im-3m (#229)
Crystal system
cubic
Volume
249.07
ų
Cell a
6.8651
Å
Cell b
6.8651
Å
Cell c
6.8651
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Li(BN2)3
Ba
4.00 · 28.6%
Li
1.00 · 7.1%
B
3.00 · 21.4%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.1324
eV/atom
Corrected total energy
-93.2050
eV
Raw total energy
-93.2050
eV

Electronic Structure

Indirect band gap
2.1092
eV
Direct band gap
2.5748
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D6_6_spg229

Decomposition

Li3BN2 Ba3(BN2)2

Computed at

2021-12-05 03:31:39.421831

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: agm003216396).

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 agm003216396
data_agm003216396
_cell_length_a     6.86509
_cell_length_b     6.86509
_cell_length_c     6.86509
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       249.06758
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.50000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.32875 0.32875 1.00000
  N2 N 0.00000 0.67125 0.67125 1.00000
  N3 N 0.32875 0.00000 0.32875 1.00000
  N4 N 0.67125 0.00000 0.67125 1.00000
  N5 N 0.32875 0.32875 0.00000 1.00000
  N6 N 0.67125 0.67125 0.00000 1.00000
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