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Li5Mn3(NiO5)2

Alexandria ALEX

Alex-ID: agm005285263 · Space group: P-1 (#2)

Basic Information

Formula
Li5Mn3(NiO5)2
Alex-ID
agm005285263
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.70
ų
Cell a
5.5627
Å
Cell b
5.1760
Å
Cell c
7.8152
Å
α angle
99.81
°
β angle
108.17
°
γ angle
94.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mn3(NiO5)2
Li
5.00 · 25.0%
Mn
3.00 · 15.0%
Ni
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3057
eV/atom
Formation energy
-1.6019
eV/atom
Corrected total energy
-130.2666
eV
Raw total energy
-113.8731
eV

Electronic Structure

Indirect band gap
1.0237
eV
Direct band gap
1.0237
eV
DOS at Fermi level
-0.0108
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

A2B3C5D10_28_spg2

Decomposition

Li2MnO3 Mn3O4 Ni NiO

Computed at

2023-05-08 07:46:40.699653

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: agm005285263).

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 agm005285263
data_agm005285263
_cell_length_a     5.56270
_cell_length_b     5.17597
_cell_length_c     7.81520
_cell_angle_alpha  99.80938
_cell_angle_beta   108.17471
_cell_angle_gamma  94.26247
_cell_volume       208.70474
_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 0.13415 0.52885 0.38158 1.00000
  Li2 Li 0.28266 0.01665 0.88540 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.71734 0.98335 0.11460 1.00000
  Li5 Li 0.86585 0.47115 0.61842 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.71371 0.01964 0.73786 1.00000
  Mn3 Mn 0.28629 0.98036 0.26214 1.00000
  Ni1 Ni 0.41419 0.50984 0.81855 1.00000
  Ni2 Ni 0.58581 0.49016 0.18145 1.00000
  O1 O 0.06483 0.27022 0.78980 1.00000
  O2 O 0.75658 0.66226 0.81102 1.00000
  O3 O 0.33781 0.89445 0.55317 1.00000
  O4 O 0.38167 0.75590 0.04545 1.00000
  O5 O 0.19300 0.72212 0.63913 1.00000
  O6 O 0.80700 0.27788 0.36087 1.00000
  O7 O 0.61833 0.24410 0.95455 1.00000
  O8 O 0.66219 0.10555 0.44683 1.00000
  O9 O 0.24342 0.33774 0.18898 1.00000
  O10 O 0.93517 0.72978 0.21020 1.00000
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