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Li7Mn2(CoO4)3

Alexandria ALEX

Alex-ID: agm005236012 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li7Mn2(CoO4)3
Alex-ID
agm005236012
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.46
ų
Cell a
2.8999
Å
Cell b
5.8966
Å
Cell c
12.8166
Å
α angle
77.09
°
β angle
88.90
°
γ angle
87.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Mn2(CoO4)3
Li
7.00 · 29.2%
Mn
2.00 · 8.3%
Co
3.00 · 12.5%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-1.8822
eV/atom
Corrected total energy
-157.7779
eV
Raw total energy
-140.3667
eV

Electronic Structure

Indirect band gap
0.1222
eV
Direct band gap
0.1222
eV
DOS at Fermi level
0.8791
Total magnetisation
15.9795
μB

Additional Information

Prototype ID

A2B3C7D12_25_spg1

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-09 17:36:56.443173

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: agm005236012).

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 agm005236012
data_agm005236012
_cell_length_a     2.89993
_cell_length_b     5.89658
_cell_length_c     12.81658
_cell_angle_alpha  77.09214
_cell_angle_beta   88.89576
_cell_angle_gamma  87.89108
_cell_volume       213.46278
_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 0.99860 0.18378 0.64760 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.49979 0.33379 0.83358 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Li5 Li 0.50021 0.66621 0.16642 1.00000
  Li6 Li 0.00140 0.81622 0.35240 1.00000
  Li7 Li 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.98999 0.66778 0.65849 1.00000
  Mn2 Mn 0.01001 0.33222 0.34151 1.00000
  Co1 Co 0.51614 0.16711 0.16532 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.48386 0.83289 0.83468 1.00000
  O1 O 0.47551 0.89274 0.66851 1.00000
  O2 O 0.99836 0.74408 0.51331 1.00000
  O3 O 0.00082 0.06513 0.84209 1.00000
  O4 O 0.54019 0.23656 0.00286 1.00000
  O5 O 0.02831 0.39480 0.17620 1.00000
  O6 O 0.49697 0.55587 0.33252 1.00000
  O7 O 0.50303 0.44413 0.66748 1.00000
  O8 O 0.00164 0.25592 0.48669 1.00000
  O9 O 0.97169 0.60520 0.82380 1.00000
  O10 O 0.45981 0.76344 0.99714 1.00000
  O11 O 0.99918 0.93487 0.15791 1.00000
  O12 O 0.52449 0.10726 0.33149 1.00000
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