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Li9Mn2Co5O16

Alexandria ALEX

Alex-ID: agm005264477 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li9Mn2Co5O16
Alex-ID
agm005264477
Elements
4
Sites
32
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.44
ų
Cell a
5.8274
Å
Cell b
6.4845
Å
Cell c
7.5591
Å
α angle
90.10
°
β angle
100.38
°
γ angle
103.89
°

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
0.0435
eV/atom
Formation energy
-1.8738
eV/atom
Corrected total energy
-210.4769
eV
Raw total energy
-186.5085
eV

Electronic Structure

Indirect band gap
0.8782
eV
Direct band gap
0.8890
eV
DOS at Fermi level
-0.2785
Total magnetisation
9.8930
μB

Additional Information

Prototype ID

A2B5C9D16_90_spg1

Decomposition

LiCoO2 Li2MnO3

Computed at

2024-10-16 14:34:32

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: agm005264477).

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 agm005264477
data_agm005264477
_cell_length_a     5.82737
_cell_length_b     6.48448
_cell_length_c     7.55912
_cell_angle_alpha  90.10159
_cell_angle_beta   100.38166
_cell_angle_gamma  103.88997
_cell_volume       272.44460
_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 0.11924 0.62843 0.86321 1.00000
  Li2 Li 0.75025 0.24417 0.73974 1.00000
  Li3 Li 0.99597 0.50422 0.49980 1.00000
  Li4 Li 0.63926 0.11448 0.38915 1.00000
  Li5 Li 0.87368 0.37411 0.13282 1.00000
  Li6 Li 0.49627 0.99742 0.00091 1.00000
  Li7 Li 0.36541 0.87722 0.61335 1.00000
  Li8 Li 0.25917 0.75531 0.25967 1.00000
  Li9 Li 0.87594 0.87660 0.61684 1.00000
  Mn1 Mn 0.00076 0.99962 0.99638 1.00000
  Mn2 Mn 0.62427 0.62515 0.87102 1.00000
  Co1 Co 0.24582 0.24794 0.74756 1.00000
  Co2 Co 0.50265 0.50235 0.50038 1.00000
  Co3 Co 0.12505 0.12273 0.37779 1.00000
  Co4 Co 0.75348 0.75228 0.25470 1.00000
  Co5 Co 0.37383 0.37644 0.13362 1.00000
  O1 O 0.92029 0.69816 0.05380 1.00000
  O2 O 0.54466 0.32721 0.93611 1.00000
  O3 O 0.78418 0.55854 0.69007 1.00000
  O4 O 0.41567 0.20024 0.55970 1.00000
  O5 O 0.68116 0.45736 0.31672 1.00000
  O6 O 0.29020 0.06349 0.18301 1.00000
  O7 O 0.18132 0.95693 0.82052 1.00000
  O8 O 0.05026 0.82605 0.42274 1.00000
  O9 O 0.33181 0.55202 0.69130 1.00000
  O10 O 0.96798 0.19211 0.56252 1.00000
  O11 O 0.20495 0.42697 0.31765 1.00000
  O12 O 0.83361 0.05147 0.19203 1.00000
  O13 O 0.06504 0.29272 0.93478 1.00000
  O14 O 0.69881 0.92429 0.82777 1.00000
  O15 O 0.57023 0.79220 0.43086 1.00000
  O16 O 0.45877 0.68176 0.06346 1.00000
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