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Li2MnCoO4

Alexandria ALEX

Alex-ID: agm005496833 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Li2MnCoO4
Alex-ID
agm005496833
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
71.64
ų
Cell a
5.1753
Å
Cell b
5.1753
Å
Cell c
5.1753
Å
α angle
133.52
°
β angle
133.52
°
γ angle
67.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnCoO4
Li
2.00 · 25.0%
Mn
1.00 · 12.5%
Co
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.9051
eV/atom
Corrected total energy
-55.1946
eV
Raw total energy
-48.8306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
1.4089
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D4_679_spg119

Decomposition

LiCoO2 LiMnO2

Computed at

2023-03-19 00:51:10.485916

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: agm005496833).

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 agm005496833
data_agm005496833
_cell_length_a     5.17531
_cell_length_b     5.17531
_cell_length_c     5.17531
_cell_angle_alpha  133.51686
_cell_angle_beta   133.51686
_cell_angle_gamma  67.84361
_cell_volume       71.64331
_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 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  O1 O 0.51369 0.01369 0.50000 1.00000
  O2 O 0.22716 0.22716 0.00000 1.00000
  O3 O 0.98631 0.48631 0.50000 1.00000
  O4 O 0.77284 0.77284 0.00000 1.00000
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