Li4MnCo2O7

Alexandria ALEX

Alex-ID: agm005243231 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4MnCo2O7

Alex-ID

agm005243231

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

247.62

Å³

Cell a

5.0161

Cell b

5.1130

Cell c

10.1454

α angle

100.58

β angle

98.75

γ angle

99.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4MnCo2O7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0601

eV/atom

Formation energy

-1.8789

eV/atom

Corrected total energy

-184.1689

Raw total energy

-163.4792

Electronic Structure

Indirect band gap

0.8955

Direct band gap

0.9916

DOS at Fermi level

-0.0776

Total magnetisation

17.9534

μB

Additional Information

Prototype ID

AB2C4D7_42_spg2

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-11 12:42:09.582629

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: agm005243231).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005243231
data_agm005243231
_cell_length_a     5.01612
_cell_length_b     5.11296
_cell_length_c     10.14538
_cell_angle_alpha  100.58176
_cell_angle_beta   98.75264
_cell_angle_gamma  99.65076
_cell_volume       247.62145
_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 0.30004 0.57757 0.06155 1.00000
  Li2 Li 0.42600 0.85947 0.35843 1.00000
  Li3 Li 0.84485 0.71519 0.21097 1.00000
  Li4 Li 0.00465 0.00360 0.50564 1.00000
  Li5 Li 0.58941 0.13374 0.65407 1.00000
  Li6 Li 0.15812 0.27776 0.78601 1.00000
  Li7 Li 0.70360 0.42260 0.92458 1.00000
  Li8 Li 0.43290 0.85891 0.86213 1.00000
  Mn1 Mn 0.99885 0.99918 0.99703 1.00000
  Mn2 Mn 0.13791 0.29091 0.28300 1.00000
  Co1 Co 0.28368 0.57966 0.58083 1.00000
  Co2 Co 0.56738 0.14584 0.14060 1.00000
  Co3 Co 0.70992 0.43794 0.43352 1.00000
  Co4 Co 0.85373 0.70365 0.72251 1.00000
  O1 O 0.05979 0.66754 0.90077 1.00000
  O2 O 0.21629 0.96256 0.17353 1.00000
  O3 O 0.66218 0.82321 0.04269 1.00000
  O4 O 0.78592 0.10317 0.31252 1.00000
  O5 O 0.33854 0.22961 0.44897 1.00000
  O6 O 0.92807 0.36088 0.60166 1.00000
  O7 O 0.51296 0.49747 0.74093 1.00000
  O8 O 0.47945 0.47441 0.24712 1.00000
  O9 O 0.64693 0.76655 0.53170 1.00000
  O10 O 0.06938 0.61760 0.38511 1.00000
  O11 O 0.20628 0.89751 0.67177 1.00000
  O12 O 0.81368 0.06065 0.83202 1.00000
  O13 O 0.34958 0.20138 0.97780 1.00000
  O14 O 0.91991 0.33146 0.11255 1.00000

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