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BaLi2(NO3)2

Alexandria ALEX

Alex-ID: agm004575151 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaLi2(NO3)2
Alex-ID
agm004575151
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.04
ų
Cell a
4.9747
Å
Cell b
6.5895
Å
Cell c
4.9749
Å
α angle
111.31
°
β angle
90.33
°
γ angle
68.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2(NO3)2
Ba
1.00 · 9.1%
Li
2.00 · 18.2%
N
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-1.5845
eV/atom
Corrected total energy
-68.8342
eV
Raw total energy
-64.6205
eV

Electronic Structure

Indirect band gap
0.2693
eV
Direct band gap
0.2828
eV
DOS at Fermi level
0.2234
Total magnetisation
2.0206
μB

Additional Information

Prototype ID

AB2C2D6_674_spg12

Decomposition

BaNO Ba(NO3)2 Li2O N2

Computed at

2022-06-24 02:01:27.977983

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: agm004575151).

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 agm004575151
data_agm004575151
_cell_length_a     4.97472
_cell_length_b     6.58952
_cell_length_c     4.97487
_cell_angle_alpha  111.30592
_cell_angle_beta   90.33298
_cell_angle_gamma  68.68498
_cell_volume       140.03679
_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 0.00000 0.50000 1.00000
  Li1 Li 0.79919 0.49997 0.79915 1.00000
  Li2 Li 0.20081 0.50003 0.20085 1.00000
  N1 N 0.25842 0.67902 0.74159 1.00000
  N2 N 0.74158 0.32098 0.25841 1.00000
  O1 O 0.44005 0.77665 0.88349 1.00000
  O2 O 0.88408 0.39537 0.11594 1.00000
  O3 O 0.11648 0.77670 0.55996 1.00000
  O4 O 0.11592 0.60463 0.88406 1.00000
  O5 O 0.88352 0.22330 0.44004 1.00000
  O6 O 0.55995 0.22335 0.11651 1.00000
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