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Ba2Li(NiO3)2

Alexandria ALEX

Alex-ID: agm005262008 · Space group: Cm (#8)

Basic Information

Formula
Ba2Li(NiO3)2
Alex-ID
agm005262008
Elements
4
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.64
ų
Cell a
6.0523
Å
Cell b
6.0523
Å
Cell c
5.0676
Å
α angle
76.99
°
β angle
76.99
°
γ angle
56.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li(NiO3)2
Ba
2.00 · 18.2%
Li
1.00 · 9.1%
Ni
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-1.6930
eV/atom
Corrected total energy
-65.6995
eV
Raw total energy
-57.1577
eV

Electronic Structure

Indirect band gap
0.4367
eV
Direct band gap
0.6553
eV
DOS at Fermi level
-0.1186
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

AB2C2D6_969_spg8

Decomposition

BaNiO3 Li2NiO2 BaO

Computed at

2023-04-21 10:24:55.740425

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: agm005262008).

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 agm005262008
data_agm005262008
_cell_length_a     6.05227
_cell_length_b     6.05227
_cell_length_c     5.06759
_cell_angle_alpha  76.98525
_cell_angle_beta   76.98525
_cell_angle_gamma  56.49625
_cell_volume       149.64031
_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 0.62929 0.62929 0.13895 1.00000
  Ba2 Ba 0.33883 0.33883 0.75784 1.00000
  Li1 Li 0.79503 0.79503 0.50405 1.00000
  Ni1 Ni 0.01462 0.01462 0.51386 1.00000
  Ni2 Ni 0.00471 0.00471 0.01493 1.00000
  O1 O 0.85571 0.30335 0.72515 1.00000
  O2 O 0.72083 0.14477 0.31311 1.00000
  O3 O 0.15762 0.15762 0.21052 1.00000
  O4 O 0.85816 0.85816 0.80888 1.00000
  O5 O 0.14477 0.72083 0.31311 1.00000
  O6 O 0.30335 0.85571 0.72515 1.00000
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