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Li3MnCoO5

Alexandria ALEX

Alex-ID: agm005239279 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li3MnCoO5
Alex-ID
agm005239279
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.86
ų
Cell a
4.9459
Å
Cell b
5.0664
Å
Cell c
7.5905
Å
α angle
102.49
°
β angle
108.97
°
γ angle
99.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MnCoO5
Li
6.00 · 30.0%
Mn
2.00 · 10.0%
Co
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.9865
eV/atom
Corrected total energy
-133.3810
eV
Raw total energy
-119.2484
eV

Electronic Structure

Indirect band gap
1.4924
eV
Direct band gap
1.5970
eV
DOS at Fermi level
0.0000
Total magnetisation
5.8958
μB

Additional Information

Prototype ID

ABC3D5_75_spg1

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-08 02:36:01.246363

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: agm005239279).

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 agm005239279
data_agm005239279
_cell_length_a     4.94587
_cell_length_b     5.06644
_cell_length_c     7.59051
_cell_angle_alpha  102.49437
_cell_angle_beta   108.96588
_cell_angle_gamma  99.44952
_cell_volume       169.85883
_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 0.20974 0.49555 0.89445 1.00000
  Li2 Li 0.78022 0.48440 0.08919 1.00000
  Li3 Li 0.40549 0.50348 0.29896 1.00000
  Li4 Li 0.00460 0.51102 0.51110 1.00000
  Li5 Li 0.59624 0.50430 0.70713 1.00000
  Li6 Li 0.40075 0.99867 0.80140 1.00000
  Mn1 Mn 0.99658 0.99855 0.99261 1.00000
  Mn2 Mn 0.20359 0.00146 0.40603 1.00000
  Co1 Co 0.59950 0.99911 0.19880 1.00000
  Co2 Co 0.80105 0.00175 0.60182 1.00000
  O1 O 0.98224 0.77258 0.75407 1.00000
  O2 O 0.62226 0.77189 0.96751 1.00000
  O3 O 0.20982 0.78190 0.15562 1.00000
  O4 O 0.81292 0.78314 0.35844 1.00000
  O5 O 0.40542 0.77541 0.53969 1.00000
  O6 O 0.39049 0.22391 0.05853 1.00000
  O7 O 0.98838 0.21835 0.24152 1.00000
  O8 O 0.59009 0.21820 0.44441 1.00000
  O9 O 0.18176 0.22919 0.63144 1.00000
  O10 O 0.81890 0.22715 0.84725 1.00000
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