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Li3Mn2(NiO4)2

Alexandria ALEX

Alex-ID: agm005231853 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li3Mn2(NiO4)2
Alex-ID
agm005231853
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.64
ų
Cell a
5.7533
Å
Cell b
5.8674
Å
Cell c
5.8627
Å
α angle
119.39
°
β angle
90.02
°
γ angle
119.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2(NiO4)2
Li
3.00 · 20.0%
Mn
2.00 · 13.3%
Ni
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.7155
eV/atom
Corrected total energy
-101.0460
eV
Raw total energy
-87.7380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3206
eV
DOS at Fermi level
0.4489
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B2C3D8_1_spg2

Decomposition

LiNi31O32 Li2Mn3NiO8 Li2MnO3 LiO8

Computed at

2023-05-06 22:09:43.795966

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: agm005231853).

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 agm005231853
data_agm005231853
_cell_length_a     5.75333
_cell_length_b     5.86743
_cell_length_c     5.86272
_cell_angle_alpha  119.38874
_cell_angle_beta   90.01604
_cell_angle_gamma  119.30613
_cell_volume       142.64044
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.75335 0.01252 0.22791 1.00000
  O2 O 0.75572 0.53794 0.78258 1.00000
  O3 O 0.70988 0.45334 0.21077 1.00000
  O4 O 0.25536 0.00455 0.22427 1.00000
  O5 O 0.74464 0.99545 0.77573 1.00000
  O6 O 0.29012 0.54666 0.78923 1.00000
  O7 O 0.24428 0.46206 0.21742 1.00000
  O8 O 0.24665 0.98748 0.77209 1.00000
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