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Li9Mn2Co5O16

Alexandria ALEX

Alex-ID: agm005259269 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li9Mn2Co5O16
Alex-ID
agm005259269
Elements
4
Sites
32
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.41
ų
Cell a
7.7051
Å
Cell b
7.7051
Å
Cell c
5.0539
Å
α angle
78.60
°
β angle
78.60
°
γ angle
99.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li9Mn2Co5O16
Li
9.00 · 28.1%
Mn
2.00 · 6.3%
Co
5.00 · 15.6%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-1.8403
eV/atom
Corrected total energy
-209.4039
eV
Raw total energy
-185.4356
eV

Electronic Structure

Indirect band gap
0.2018
eV
Direct band gap
0.2737
eV
DOS at Fermi level
0.8607
Total magnetisation
17.9994
μB

Additional Information

Prototype ID

A2B5C9D16_253_spg12

Decomposition

LiCoO2 Li2MnO3

Computed at

2024-10-16 14:59:52

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: agm005259269).

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 agm005259269
data_agm005259269
_cell_length_a     7.70510
_cell_length_b     7.70510
_cell_length_c     5.05394
_cell_angle_alpha  78.60206
_cell_angle_beta   78.60206
_cell_angle_gamma  99.79770
_cell_volume       281.40979
_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 0.61694 0.38306 0.50000 1.00000
  Li2 Li 0.74677 0.74677 0.51303 1.00000
  Li3 Li 0.87764 0.12236 0.50000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Li5 Li 0.12236 0.87764 0.50000 1.00000
  Li6 Li 0.25323 0.25323 0.48697 1.00000
  Li7 Li 0.38306 0.61694 0.50000 1.00000
  Li8 Li 0.50000 0.00000 0.50000 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.74700 0.25300 0.00000 1.00000
  Mn2 Mn 0.25300 0.74700 0.00000 1.00000
  Co1 Co 0.87448 0.62705 0.99992 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.12552 0.37295 0.00008 1.00000
  Co4 Co 0.37295 0.12552 0.00008 1.00000
  Co5 Co 0.62705 0.87448 0.99992 1.00000
  O1 O 0.51018 0.24229 0.22224 1.00000
  O2 O 0.64183 0.64183 0.22577 1.00000
  O3 O 0.74821 0.00888 0.21897 1.00000
  O4 O 0.87882 0.36872 0.22792 1.00000
  O5 O 0.00888 0.74821 0.21897 1.00000
  O6 O 0.11832 0.11832 0.24354 1.00000
  O7 O 0.24229 0.51018 0.22224 1.00000
  O8 O 0.36872 0.87882 0.22792 1.00000
  O9 O 0.75771 0.48982 0.77776 1.00000
  O10 O 0.88168 0.88168 0.75646 1.00000
  O11 O 0.99112 0.25179 0.78103 1.00000
  O12 O 0.12118 0.63128 0.77208 1.00000
  O13 O 0.25179 0.99112 0.78103 1.00000
  O14 O 0.35817 0.35817 0.77423 1.00000
  O15 O 0.48982 0.75771 0.77776 1.00000
  O16 O 0.63128 0.12118 0.77208 1.00000
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