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Li5V2Co3O10

Alexandria ALEX

Alex-ID: agm005226410 · Space group: P-1 (#2)

Basic Information

Formula
Li5V2Co3O10
Alex-ID
agm005226410
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.03
ų
Cell a
4.9913
Å
Cell b
5.1553
Å
Cell c
7.8364
Å
α angle
71.85
°
β angle
107.00
°
γ angle
101.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5V2Co3O10
Li
5.00 · 25.0%
V
2.00 · 10.0%
Co
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-2.0288
eV/atom
Corrected total energy
-139.3348
eV
Raw total energy
-123.3259
eV

Electronic Structure

Indirect band gap
0.6313
eV
Direct band gap
0.6474
eV
DOS at Fermi level
-0.2409
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

A2B3C5D10_2_spg2

Decomposition

V2CoO4 Li3VO4 Co CoO

Computed at

2023-05-08 05:27:08.041221

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: agm005226410).

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 agm005226410
data_agm005226410
_cell_length_a     4.99130
_cell_length_b     5.15533
_cell_length_c     7.83643
_cell_angle_alpha  71.85435
_cell_angle_beta   106.99744
_cell_angle_gamma  101.26827
_cell_volume       182.03430
_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 0.21210 0.50655 0.40162 1.00000
  Li2 Li 0.39701 0.52826 0.78314 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.60299 0.47174 0.21686 1.00000
  Li5 Li 0.78790 0.49345 0.59838 1.00000
  V1 V 0.10830 0.02324 0.68932 1.00000
  V2 V 0.89170 0.97676 0.31068 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.71289 0.99830 0.90793 1.00000
  Co3 Co 0.28711 0.00170 0.09207 1.00000
  O1 O 0.02879 0.24938 0.84144 1.00000
  O2 O 0.34652 0.78921 0.93764 1.00000
  O3 O 0.13507 0.78017 0.54601 1.00000
  O4 O 0.22205 0.22307 0.23489 1.00000
  O5 O 0.42430 0.24908 0.65347 1.00000
  O6 O 0.57570 0.75092 0.34653 1.00000
  O7 O 0.77795 0.77693 0.76511 1.00000
  O8 O 0.86493 0.21983 0.45399 1.00000
  O9 O 0.65348 0.21079 0.06236 1.00000
  O10 O 0.97121 0.75062 0.15856 1.00000
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