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K2BaLiCo(NO2)6

Alexandria ALEX

Alex-ID: agm005287826 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K2BaLiCo(NO2)6
Alex-ID
agm005287826
Elements
6
Sites
23
Space group
P1 (#1)
Crystal system
triclinic
Volume
348.26
ų
Cell a
7.5217
Å
Cell b
7.4725
Å
Cell c
7.4055
Å
α angle
69.52
°
β angle
69.26
°
γ angle
67.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaLiCo(NO2)6
K
2.00 · 8.7%
Ba
1.00 · 4.3%
Li
1.00 · 4.3%
Co
1.00 · 4.3%
N
6.00 · 26.1%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-1.3314
eV/atom
Corrected total energy
-150.9993
eV
Raw total energy
-140.6978
eV

Electronic Structure

Indirect band gap
1.0737
eV
Direct band gap
1.0912
eV
DOS at Fermi level
-0.0370
Total magnetisation
2.0405
μB

Additional Information

Prototype ID

ABCD2E6F12_1_spg1

Decomposition

LiCoO2 Ba2CoO4 Ba(NO3)2 KN6 KNO3 Li5CoO4

Computed at

2023-05-09 15:33:47.464191

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: agm005287826).

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 agm005287826
data_agm005287826
_cell_length_a     7.52175
_cell_length_b     7.47247
_cell_length_c     7.40554
_cell_angle_alpha  69.51661
_cell_angle_beta   69.26418
_cell_angle_gamma  67.43600
_cell_volume       348.25612
_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
  K1 K 0.26271 0.26773 0.20853 1.00000
  K2 K 0.68406 0.67993 0.87323 1.00000
  Ba1 Ba 0.48447 0.48720 0.50169 1.00000
  Li1 Li 0.90222 0.95674 0.50919 1.00000
  Co1 Co 0.99178 0.00368 0.98782 1.00000
  N1 N 0.21314 0.82178 0.16528 1.00000
  N2 N 0.79199 0.15878 0.80385 1.00000
  N3 N 0.18314 0.19089 0.78571 1.00000
  N4 N 0.81964 0.81344 0.23479 1.00000
  N5 N 0.15730 0.80066 0.79475 1.00000
  N6 N 0.82852 0.20874 0.16530 1.00000
  O1 O 0.70829 0.08046 0.73835 1.00000
  O2 O 0.75470 0.34649 0.74027 1.00000
  O3 O 0.23294 0.63550 0.23356 1.00000
  O4 O 0.33541 0.88074 0.19575 1.00000
  O5 O 0.34019 0.71513 0.78723 1.00000
  O6 O 0.78351 0.81462 0.41710 1.00000
  O7 O 0.88862 0.21330 0.30659 1.00000
  O8 O 0.64833 0.31221 0.16749 1.00000
  O9 O 0.76083 0.69064 0.20688 1.00000
  O10 O 0.25723 0.19919 0.60099 1.00000
  O11 O 0.22019 0.30697 0.84946 1.00000
  O12 O 0.09897 0.77530 0.66368 1.00000
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