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Li4MnCo2O7

Alexandria ALEX

Alex-ID: agm005239331 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li4MnCo2O7
Alex-ID
agm005239331
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.47
ų
Cell a
5.0595
Å
Cell b
5.0825
Å
Cell c
10.0473
Å
α angle
101.21
°
β angle
99.38
°
γ angle
98.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MnCo2O7
Li
8.00 · 28.6%
Mn
2.00 · 7.1%
Co
4.00 · 14.3%
O
14.00 · 50.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.8808
eV/atom
Corrected total energy
-184.2210
eV
Raw total energy
-163.5312
eV

Electronic Structure

Indirect band gap
0.9401
eV
Direct band gap
0.9401
eV
DOS at Fermi level
-0.0826
Total magnetisation
15.9433
μB

Additional Information

Prototype ID

AB2C4D7_42_spg2

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-11 12:45:45.587892

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: agm005239331).

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 agm005239331
data_agm005239331
_cell_length_a     5.05950
_cell_length_b     5.08253
_cell_length_c     10.04729
_cell_angle_alpha  101.21309
_cell_angle_beta   99.38035
_cell_angle_gamma  98.77446
_cell_volume       245.47296
_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 0.29099 0.56425 0.08221 1.00000
  Li2 Li 0.41440 0.86548 0.35112 1.00000
  Li3 Li 0.86072 0.71351 0.21834 1.00000
  Li4 Li 0.99863 0.00247 0.49470 1.00000
  Li5 Li 0.56614 0.14733 0.64120 1.00000
  Li6 Li 0.14255 0.28075 0.78320 1.00000
  Li7 Li 0.71622 0.42717 0.93238 1.00000
  Li8 Li 0.14040 0.28793 0.28454 1.00000
  Mn1 Mn 0.00567 0.00010 0.00635 1.00000
  Mn2 Mn 0.71143 0.43088 0.42249 1.00000
  Co1 Co 0.27864 0.57156 0.56445 1.00000
  Co2 Co 0.43350 0.84422 0.85299 1.00000
  Co3 Co 0.57457 0.14184 0.14464 1.00000
  Co4 Co 0.85853 0.71627 0.71328 1.00000
  O1 O 0.06159 0.66231 0.88658 1.00000
  O2 O 0.22503 0.93825 0.16508 1.00000
  O3 O 0.66536 0.81321 0.03869 1.00000
  O4 O 0.76428 0.09698 0.31901 1.00000
  O5 O 0.37499 0.24945 0.46892 1.00000
  O6 O 0.91747 0.38215 0.60050 1.00000
  O7 O 0.49206 0.51106 0.75630 1.00000
  O8 O 0.51788 0.48040 0.25393 1.00000
  O9 O 0.65008 0.76806 0.54099 1.00000
  O10 O 0.04951 0.63606 0.39824 1.00000
  O11 O 0.22481 0.91573 0.67923 1.00000
  O12 O 0.79986 0.04691 0.82719 1.00000
  O13 O 0.35169 0.18389 0.97216 1.00000
  O14 O 0.91298 0.32179 0.10127 1.00000
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