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Li7(CoO3)2

Alexandria ALEX

Alex-ID: agm005247441 · Space group: P1 (#1)

Basic Information

Formula
Li7(CoO3)2
Alex-ID
agm005247441
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.79
ų
Cell a
5.3482
Å
Cell b
5.6497
Å
Cell c
5.5580
Å
α angle
119.75
°
β angle
89.45
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7(CoO3)2
Li
7.00 · 46.7%
Co
2.00 · 13.3%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-1.8358
eV/atom
Corrected total energy
-84.9299
eV
Raw total energy
-76.9682
eV

Electronic Structure

Indirect band gap
1.0658
eV
Direct band gap
1.1190
eV
DOS at Fermi level
-0.0100
Total magnetisation
7.0005
μB

Additional Information

Prototype ID

A2B6C7_48_spg1

Decomposition

Li6CoO4 LiCoO2

Computed at

2023-05-06 22:50:29.111665

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: agm005247441).

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 agm005247441
data_agm005247441
_cell_length_a     5.34821
_cell_length_b     5.64967
_cell_length_c     5.55802
_cell_angle_alpha  119.75358
_cell_angle_beta   89.45337
_cell_angle_gamma  90.14356
_cell_volume       145.79223
_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 0.90850 0.59110 0.21964 1.00000
  Li2 Li 0.82374 0.01711 0.88323 1.00000
  Li3 Li 0.57349 0.70477 0.99680 1.00000
  Li4 Li 0.37533 0.29367 0.90497 1.00000
  Li5 Li 0.18226 0.01780 0.17155 1.00000
  Li6 Li 0.04707 0.60240 0.77959 1.00000
  Li7 Li 0.03998 0.08911 0.57978 1.00000
  Co1 Co 0.38619 0.68965 0.49092 1.00000
  Co2 Co 0.63274 0.27720 0.48955 1.00000
  O1 O 0.81110 0.99011 0.22737 1.00000
  O2 O 0.75342 0.33852 0.84711 1.00000
  O3 O 0.73552 0.64380 0.56851 1.00000
  O4 O 0.28953 0.32396 0.52568 1.00000
  O5 O 0.26004 0.66632 0.16058 1.00000
  O6 O 0.19934 0.96138 0.80937 1.00000
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