Li5Co3(SnO5)2

Alexandria ALEX

Alex-ID: agm005290280 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li5Co3(SnO5)2

Alex-ID

agm005290280

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

236.22

Å³

Cell a

4.7956

Cell b

7.2514

Cell c

9.2984

α angle

116.51

β angle

89.50

γ angle

121.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li5Co3(SnO5)2

5.00 · 25.0%

3.00 · 15.0%

2.00 · 10.0%

10.00 · 50.0%

Energy & Stability

Energy above hull

0.4874

eV/atom

Formation energy

-1.4589

eV/atom

Corrected total energy

-117.7059

Raw total energy

-105.0610

Electronic Structure

Indirect band gap

0.1235

Direct band gap

0.1281

DOS at Fermi level

1.2554

Total magnetisation

-0.0057

μB

Additional Information

Prototype ID

A2B3C5D10_49_spg2

Decomposition

CoO Li2SnO3 LiCoO2

Computed at

2024-10-17 07:00:02

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: agm005290280).

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 agm005290280
data_agm005290280
_cell_length_a     4.79560
_cell_length_b     7.25140
_cell_length_c     9.29841
_cell_angle_alpha  116.51321
_cell_angle_beta   89.50038
_cell_angle_gamma  121.37292
_cell_volume       236.21632
_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 0.04021 0.44717 0.29212 1.00000
  Li2 Li 0.50318 0.56576 0.86073 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.49682 0.43424 0.13927 1.00000
  Li5 Li 0.95979 0.55283 0.70788 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.74907 0.01287 0.91342 1.00000
  Co3 Co 0.25093 0.98713 0.08658 1.00000
  Sn1 Sn 0.25509 0.03075 0.70104 1.00000
  Sn2 Sn 0.74491 0.96925 0.29896 1.00000
  O1 O 0.15903 0.28915 0.92369 1.00000
  O2 O 0.30928 0.75431 0.91812 1.00000
  O3 O 0.32051 0.27972 0.61339 1.00000
  O4 O 0.18875 0.21018 0.25597 1.00000
  O5 O 0.04721 0.30634 0.55826 1.00000
  O6 O 0.95279 0.69366 0.44174 1.00000
  O7 O 0.81125 0.78982 0.74403 1.00000
  O8 O 0.67949 0.72028 0.38661 1.00000
  O9 O 0.69072 0.24569 0.08188 1.00000
  O10 O 0.84097 0.71085 0.07631 1.00000

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