Navigation

HEAS Data Platform · Materials Science Database

CsLi2(NO3)2

Alexandria ALEX

Alex-ID: agm004575147 · Space group: C2/m (#12)

Basic Information

Formula
CsLi2(NO3)2
Alex-ID
agm004575147
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.31
ų
Cell a
5.2251
Å
Cell b
7.0805
Å
Cell c
5.2245
Å
α angle
111.58
°
β angle
87.28
°
γ angle
68.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2(NO3)2
Cs
1.00 · 9.1%
Li
2.00 · 18.2%
N
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-1.4595
eV/atom
Corrected total energy
-66.3926
eV
Raw total energy
-62.1788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
3.1634
Total magnetisation
1.0019
μB

Additional Information

Prototype ID

AB2C2D6_306_spg2

Decomposition

LiNO3 CsN6 CsNO3 Li2O

Computed at

2022-06-24 02:27:35.299625

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: agm004575147).

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 agm004575147
data_agm004575147
_cell_length_a     5.22506
_cell_length_b     7.08054
_cell_length_c     5.22453
_cell_angle_alpha  111.57958
_cell_angle_beta   87.28122
_cell_angle_gamma  68.37865
_cell_volume       163.30853
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Li1 Li 0.80209 0.50000 0.80215 1.00000
  Li2 Li 0.19791 0.50000 0.19785 1.00000
  N1 N 0.21349 0.70037 0.78640 1.00000
  N2 N 0.78651 0.29963 0.21360 1.00000
  O1 O 0.42659 0.73648 0.86995 1.00000
  O2 O 0.89605 0.39844 0.10411 1.00000
  O3 O 0.13021 0.73643 0.57313 1.00000
  O4 O 0.10395 0.60156 0.89589 1.00000
  O5 O 0.86979 0.26357 0.42687 1.00000
  O6 O 0.57341 0.26352 0.13005 1.00000
Get direct link