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Li3Mn(NiO3)2

Alexandria ALEX

Alex-ID: agm005290993 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li3Mn(NiO3)2
Alex-ID
agm005290993
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.41
ų
Cell a
5.1033
Å
Cell b
5.1033
Å
Cell c
9.9813
Å
α angle
82.99
°
β angle
82.99
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn(NiO3)2
Li
6.00 · 25.0%
Mn
2.00 · 8.3%
Ni
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.6527
eV/atom
Corrected total energy
-152.1208
eV
Raw total energy
-131.6756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
7.0641
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3D6_41_spg15

Decomposition

LiNi2O3 Li2MnO3

Computed at

2023-05-09 15:48:13.090513

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: agm005290993).

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 agm005290993
data_agm005290993
_cell_length_a     5.10327
_cell_length_b     5.10327
_cell_length_c     9.98132
_cell_angle_alpha  82.98703
_cell_angle_beta   82.98703
_cell_angle_gamma  58.90866
_cell_volume       220.40570
_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 0.44953 0.20360 0.25551 1.00000
  Li2 Li 0.88426 0.11574 0.75000 1.00000
  Li3 Li 0.20360 0.44953 0.75551 1.00000
  Li4 Li 0.79640 0.55047 0.24449 1.00000
  Li5 Li 0.11574 0.88426 0.25000 1.00000
  Li6 Li 0.55047 0.79640 0.74449 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.66429 0.17083 0.50018 1.00000
  Ni2 Ni 0.17083 0.66429 0.00018 1.00000
  Ni3 Ni 0.82917 0.33571 0.99982 1.00000
  Ni4 Ni 0.33571 0.82917 0.49982 1.00000
  O1 O 0.80113 0.98788 0.10908 1.00000
  O2 O 0.51412 0.32916 0.88787 1.00000
  O3 O 0.01212 0.19887 0.39092 1.00000
  O4 O 0.32916 0.51412 0.38787 1.00000
  O5 O 0.67084 0.48588 0.61213 1.00000
  O6 O 0.30595 0.16812 0.61008 1.00000
  O7 O 0.98788 0.80113 0.60908 1.00000
  O8 O 0.48588 0.67084 0.11213 1.00000
  O9 O 0.16812 0.30595 0.11008 1.00000
  O10 O 0.19887 0.01212 0.89092 1.00000
  O11 O 0.83188 0.69405 0.88992 1.00000
  O12 O 0.69405 0.83188 0.38992 1.00000
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