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LiNiBO3

Alexandria ALEX

Alex-ID: agm005241546 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
LiNiBO3
Alex-ID
agm005241546
Elements
4
Sites
24
Space group
Cc (#9)
Crystal system
monoclinic
Volume
231.23
ų
Cell a
5.1233
Å
Cell b
5.1233
Å
Cell c
9.9694
Å
α angle
89.14
°
β angle
89.14
°
γ angle
117.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiBO3
Li
4.00 · 16.7%
Ni
4.00 · 16.7%
B
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-2.1005
eV/atom
Corrected total energy
-167.4114
eV
Raw total energy
-150.3279
eV

Electronic Structure

Indirect band gap
3.3171
eV
Direct band gap
3.3188
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9735
μB

Additional Information

Prototype ID

ABCD3_103_spg9

Decomposition

NiO LiBO2

Computed at

2023-05-09 19:25:37.189966

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: agm005241546).

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 agm005241546
data_agm005241546
_cell_length_a     5.12332
_cell_length_b     5.12332
_cell_length_c     9.96944
_cell_angle_alpha  89.14082
_cell_angle_beta   89.14082
_cell_angle_gamma  117.86875
_cell_volume       231.23442
_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
  Li1 Li 0.34891 0.33072 0.16318 1.00000
  Li2 Li 0.33072 0.34891 0.66318 1.00000
  Li3 Li 0.65856 0.66168 0.41370 1.00000
  Li4 Li 0.66168 0.65856 0.91370 1.00000
  Ni1 Ni 0.01663 0.67934 0.63075 1.00000
  Ni2 Ni 0.32924 0.98910 0.88173 1.00000
  Ni3 Ni 0.67934 0.01663 0.13075 1.00000
  Ni4 Ni 0.98910 0.32924 0.38173 1.00000
  B1 B 0.00111 0.66448 0.12713 1.00000
  B2 B 0.34282 0.99814 0.37666 1.00000
  B3 B 0.66448 0.00111 0.62713 1.00000
  B4 B 0.99814 0.34282 0.87666 1.00000
  O1 O 0.97247 0.59498 0.83893 1.00000
  O2 O 0.09054 0.74743 0.42265 1.00000
  O3 O 0.25817 0.92292 0.09073 1.00000
  O4 O 0.41662 0.02335 0.67243 1.00000
  O5 O 0.26885 0.34861 0.86594 1.00000
  O6 O 0.34861 0.26885 0.36594 1.00000
  O7 O 0.65096 0.72750 0.61503 1.00000
  O8 O 0.72750 0.65096 0.11503 1.00000
  O9 O 0.59498 0.97247 0.33893 1.00000
  O10 O 0.74743 0.09054 0.92265 1.00000
  O11 O 0.92292 0.25817 0.59073 1.00000
  O12 O 0.02335 0.41662 0.17243 1.00000
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