Li5Mn2Co(NiO5)2

Alexandria ALEX

Alex-ID: agm005249356 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li5Mn2Co(NiO5)2

Alex-ID

agm005249356

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

180.25

Å³

Cell a

5.0768

Cell b

5.8835

Cell c

6.6205

α angle

103.31

β angle

97.83

γ angle

106.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li5Mn2Co(NiO5)2

5.00 · 25.0%

2.00 · 10.0%

1.00 · 5.0%

2.00 · 10.0%

10.00 · 50.0%

Energy & Stability

Energy above hull

0.0222

eV/atom

Formation energy

-1.8087

eV/atom

Corrected total energy

-132.3560

Raw total energy

-115.7694

Electronic Structure

Indirect band gap

1.0093

Direct band gap

1.0405

DOS at Fermi level

-0.0153

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

AB2C2D5E10_2_spg1

Decomposition

LiCoO2 Li2MnO3 NiO

Computed at

2023-05-08 03:33:28.774066

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: agm005249356).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005249356
data_agm005249356
_cell_length_a     5.07682
_cell_length_b     5.88345
_cell_length_c     6.62054
_cell_angle_alpha  103.31253
_cell_angle_beta   97.82930
_cell_angle_gamma  106.41595
_cell_volume       180.24882
_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 0.19558 0.90359 0.40694 1.00000
  Li2 Li 0.99996 0.50386 0.00952 1.00000
  Li3 Li 0.79384 0.10122 0.59508 1.00000
  Li4 Li 0.60336 0.69339 0.19603 1.00000
  Li5 Li 0.40431 0.29685 0.79208 1.00000
  Mn1 Mn 0.19944 0.39969 0.39926 1.00000
  Mn2 Mn 0.40009 0.79754 0.79820 1.00000
  Co1 Co 0.00287 0.00139 0.00209 1.00000
  Ni1 Ni 0.59994 0.20204 0.20090 1.00000
  Ni2 Ni 0.79984 0.59933 0.59954 1.00000
  O1 O 0.48402 0.26144 0.49002 1.00000
  O2 O 0.29387 0.85110 0.07137 1.00000
  O3 O 0.12243 0.46566 0.68867 1.00000
  O4 O 0.92142 0.07211 0.30197 1.00000
  O5 O 0.68724 0.66603 0.89725 1.00000
  O6 O 0.91559 0.53930 0.30796 1.00000
  O7 O 0.69397 0.11899 0.89410 1.00000
  O8 O 0.47862 0.73532 0.51143 1.00000
  O9 O 0.28569 0.34942 0.12079 1.00000
  O10 O 0.11794 0.94172 0.71680 1.00000

Get direct link