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Li6Mn3CoO10

Alexandria ALEX

Alex-ID: agm005284953 · Space group: C2 (#5)

Basic Information

Formula
Li6Mn3CoO10
Alex-ID
agm005284953
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
178.83
ų
Cell a
7.8032
Å
Cell b
7.8032
Å
Cell c
5.1044
Å
α angle
84.03
°
β angle
84.03
°
γ angle
142.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Mn3CoO10
Li
6.00 · 30.0%
Mn
3.00 · 15.0%
Co
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-2.0516
eV/atom
Corrected total energy
-136.7300
eV
Raw total energy
-122.7905
eV

Electronic Structure

Indirect band gap
0.8459
eV
Direct band gap
0.8465
eV
DOS at Fermi level
-0.1758
Total magnetisation
12.0805
μB

Additional Information

Prototype ID

AB3C6D10_3_spg5

Decomposition

LiCoO2 LiMnO2 Li2MnO3

Computed at

2023-05-08 04:07:23.086993

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: agm005284953).

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 agm005284953
data_agm005284953
_cell_length_a     7.80318
_cell_length_b     7.80318
_cell_length_c     5.10435
_cell_angle_alpha  84.03319
_cell_angle_beta   84.03319
_cell_angle_gamma  142.54519
_cell_volume       178.82884
_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 0.89689 0.10311 0.50000 1.00000
  Li2 Li 0.29049 0.70951 0.50000 1.00000
  Li3 Li 0.69651 0.30349 0.50000 1.00000
  Li4 Li 0.10459 0.89541 0.50000 1.00000
  Li5 Li 0.50231 0.49769 0.50000 1.00000
  Li6 Li 0.19510 0.80490 0.00000 1.00000
  Mn1 Mn 0.00053 0.99947 0.00000 1.00000
  Mn2 Mn 0.79398 0.20602 0.00000 1.00000
  Mn3 Mn 0.39527 0.60473 0.00000 1.00000
  Co1 Co 0.60260 0.39740 0.00000 1.00000
  O1 O 0.24046 0.26054 0.22043 1.00000
  O2 O 0.65218 0.85863 0.21782 1.00000
  O3 O 0.05588 0.44620 0.21983 1.00000
  O4 O 0.48263 0.06825 0.23941 1.00000
  O5 O 0.85623 0.68281 0.23442 1.00000
  O6 O 0.55380 0.94412 0.78017 1.00000
  O7 O 0.93175 0.51737 0.76059 1.00000
  O8 O 0.31719 0.14377 0.76558 1.00000
  O9 O 0.73946 0.75954 0.77957 1.00000
  O10 O 0.14137 0.34782 0.78218 1.00000
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