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Li5Mn(CoO4)2

Alexandria ALEX

Alex-ID: agm005233648 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Li5Mn(CoO4)2
Alex-ID
agm005233648
Elements
4
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
137.18
ų
Cell a
2.8483
Å
Cell b
5.0041
Å
Cell c
9.7850
Å
α angle
79.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mn(CoO4)2
Li
5.00 · 31.3%
Mn
1.00 · 6.3%
Co
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-1.8631
eV/atom
Corrected total energy
-102.4609
eV
Raw total energy
-91.4138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
2.7567
Total magnetisation
3.9959
μB

Additional Information

Prototype ID

AB2C5D8_7_spg6

Decomposition

Li2CoO3 LiCoO2 Li2MnO3

Computed at

2023-05-07 04:41:00.566899

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: agm005233648).

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 agm005233648
data_agm005233648
_cell_length_a     2.84833
_cell_length_b     5.00407
_cell_length_c     9.78499
_cell_angle_alpha  79.61398
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.18290
_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 0.28182 0.22928 1.00000
  Li2 Li 0.50000 0.23846 0.75693 1.00000
  Li3 Li 0.00000 0.71818 0.77072 1.00000
  Li4 Li 0.50000 0.76154 0.24307 1.00000
  Li5 Li 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.34452 0.87973 1.00000
  O2 O 0.50000 0.36397 0.39153 1.00000
  O3 O 0.00000 0.86531 0.39758 1.00000
  O4 O 0.50000 0.88172 0.88790 1.00000
  O5 O 0.00000 0.13469 0.60242 1.00000
  O6 O 0.50000 0.11828 0.11210 1.00000
  O7 O 0.00000 0.65548 0.12027 1.00000
  O8 O 0.50000 0.63603 0.60847 1.00000
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