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LiNi(CO3)2

Alexandria ALEX

Alex-ID: agm005238005 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiNi(CO3)2
Alex-ID
agm005238005
Elements
4
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
232.83
ų
Cell a
7.8428
Å
Cell b
4.9277
Å
Cell c
6.4008
Å
α angle
70.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi(CO3)2
Li
2.00 · 10.0%
Ni
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-1.5698
eV/atom
Corrected total energy
-143.1854
eV
Raw total energy
-130.4299
eV

Electronic Structure

Indirect band gap
1.0175
eV
Direct band gap
1.0716
eV
DOS at Fermi level
-0.0397
Total magnetisation
5.9762
μB

Additional Information

Prototype ID

ABC2D6_208_spg4

Decomposition

NiCO3 LiO8 Li2CO3 CO2

Computed at

2023-05-08 05:42:21.694003

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: agm005238005).

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 agm005238005
data_agm005238005
_cell_length_a     7.84281
_cell_length_b     4.92774
_cell_length_c     6.40080
_cell_angle_alpha  70.25353
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.82757
_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 0.95548 0.34994 0.63353 1.00000
  Li2 Li 0.45548 0.65006 0.36647 1.00000
  Ni1 Ni 0.00034 0.00633 0.24001 1.00000
  Ni2 Ni 0.50034 0.99367 0.75999 1.00000
  C1 C 0.73649 0.88334 0.10797 1.00000
  C2 C 0.75922 0.86487 0.59829 1.00000
  C3 C 0.23649 0.11666 0.89203 1.00000
  C4 C 0.25922 0.13513 0.40171 1.00000
  O1 O 0.86950 0.72051 0.13389 1.00000
  O2 O 0.58753 0.80109 0.06243 1.00000
  O3 O 0.25833 0.87511 0.85876 1.00000
  O4 O 0.75833 0.12489 0.14124 1.00000
  O5 O 0.08753 0.19891 0.93757 1.00000
  O6 O 0.36950 0.27949 0.86611 1.00000
  O7 O 0.61600 0.72522 0.61408 1.00000
  O8 O 0.89966 0.77131 0.54137 1.00000
  O9 O 0.25267 0.90287 0.35006 1.00000
  O10 O 0.75267 0.09713 0.64994 1.00000
  O11 O 0.39966 0.22869 0.45863 1.00000
  O12 O 0.11600 0.27478 0.38592 1.00000
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