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Li2Mn(NiO3)2

Alexandria ALEX

Alex-ID: agm005236920 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Li2Mn(NiO3)2
Alex-ID
agm005236920
Elements
4
Sites
22
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
218.20
ų
Cell a
4.9499
Å
Cell b
4.9499
Å
Cell c
10.0201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn(NiO3)2
Li
4.00 · 18.2%
Mn
2.00 · 9.1%
Ni
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-1.4789
eV/atom
Corrected total energy
-141.1650
eV
Raw total energy
-120.7199
eV

Electronic Structure

Indirect band gap
0.7232
eV
Direct band gap
0.8185
eV
DOS at Fermi level
-0.1357
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_33_spg64

Decomposition

LiNi31O32 Li2Mn3NiO8 Li2MnO3 LiO8

Computed at

2023-05-08 22:53:33.599856

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: agm005236920).

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 agm005236920
data_agm005236920
_cell_length_a     4.94993
_cell_length_b     4.94993
_cell_length_c     10.02013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.28428
_cell_volume       218.19660
_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 0.12941 0.62941 0.75000 1.00000
  Li2 Li 0.37059 0.87059 0.25000 1.00000
  Li3 Li 0.62941 0.12941 0.75000 1.00000
  Li4 Li 0.87059 0.37059 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.16488 0.83512 0.50000 1.00000
  Ni2 Ni 0.33512 0.66488 0.00000 1.00000
  Ni3 Ni 0.66488 0.33512 0.00000 1.00000
  Ni4 Ni 0.83512 0.16488 0.50000 1.00000
  O1 O 0.03219 0.69137 0.10805 1.00000
  O2 O 0.96781 0.30863 0.89195 1.00000
  O3 O 0.19137 0.53219 0.39195 1.00000
  O4 O 0.46781 0.80863 0.60805 1.00000
  O5 O 0.16889 0.16889 0.59561 1.00000
  O6 O 0.33111 0.33111 0.09561 1.00000
  O7 O 0.66889 0.66889 0.90439 1.00000
  O8 O 0.30863 0.96781 0.89195 1.00000
  O9 O 0.83111 0.83111 0.40439 1.00000
  O10 O 0.53219 0.19137 0.39195 1.00000
  O11 O 0.80863 0.46781 0.60805 1.00000
  O12 O 0.69137 0.03219 0.10805 1.00000
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