Li7(CoO3)2

Alexandria ALEX

Alex-ID: agm005259462 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula

Li7(CoO3)2

Alex-ID

agm005259462

Elements

Sites

Space group

P-4n2 (#118)

Crystal system

tetragonal

Volume

285.93

Å³

Cell a

8.7625

Cell b

8.7625

Cell c

3.7240

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7(CoO3)2

14.00 · 46.7%

4.00 · 13.3%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.1067

eV/atom

Formation energy

-1.7911

eV/atom

Corrected total energy

-168.5194

Raw total energy

-152.5959

Electronic Structure

Indirect band gap

0.3961

Direct band gap

0.3961

DOS at Fermi level

1.4230

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

A2B6C7_46_spg118

Decomposition

Li6CoO4 LiCoO2

Computed at

2023-05-14 04:11:12.494003

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: agm005259462).

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 agm005259462
data_agm005259462
_cell_length_a     8.76246
_cell_length_b     8.76246
_cell_length_c     3.72398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.92954
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.61084 0.32533 0.21015 1.00000
  Li3 Li 0.65915 0.15915 0.75000 1.00000
  Li4 Li 0.67467 0.61084 0.78985 1.00000
  Li5 Li 0.84085 0.65915 0.25000 1.00000
  Li6 Li 0.82533 0.11084 0.28985 1.00000
  Li7 Li 0.88916 0.82533 0.71015 1.00000
  Li8 Li 0.00000 0.00000 0.00000 1.00000
  Li9 Li 0.11084 0.17467 0.71015 1.00000
  Li10 Li 0.17467 0.88916 0.28985 1.00000
  Li11 Li 0.15915 0.34085 0.25000 1.00000
  Li12 Li 0.32533 0.38916 0.78985 1.00000
  Li13 Li 0.34085 0.84085 0.75000 1.00000
  Li14 Li 0.38916 0.67467 0.21015 1.00000
  Co1 Co 0.88501 0.38501 0.75000 1.00000
  Co2 Co 0.11499 0.61499 0.75000 1.00000
  Co3 Co 0.61499 0.88501 0.25000 1.00000
  Co4 Co 0.38501 0.11499 0.25000 1.00000
  O1 O 0.60118 0.10118 0.25000 1.00000
  O2 O 0.61443 0.67029 0.27764 1.00000
  O3 O 0.67029 0.38557 0.72236 1.00000
  O4 O 0.82971 0.88557 0.22236 1.00000
  O5 O 0.88557 0.17029 0.77764 1.00000
  O6 O 0.89882 0.60118 0.75000 1.00000
  O7 O 0.10118 0.39882 0.75000 1.00000
  O8 O 0.11443 0.82971 0.77764 1.00000
  O9 O 0.17029 0.11443 0.22236 1.00000
  O10 O 0.32971 0.61443 0.72236 1.00000
  O11 O 0.38557 0.32971 0.27764 1.00000
  O12 O 0.39882 0.89882 0.25000 1.00000

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