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Li5V2Co3O10

Alexandria ALEX

Alex-ID: agm005238438 · Space group: P-1 (#2)

Basic Information

Formula
Li5V2Co3O10
Alex-ID
agm005238438
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.99
ų
Cell a
5.5885
Å
Cell b
5.9373
Å
Cell c
10.0735
Å
α angle
123.25
°
β angle
103.01
°
γ angle
92.96
°

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
0.1760
eV/atom
Formation energy
-1.9649
eV/atom
Corrected total energy
-138.0581
eV
Raw total energy
-122.0492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.5610
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C5D10_34_spg2

Decomposition

V2CoO4 Li3VO4 Co CoO

Computed at

2023-05-08 10:46:15.673093

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: agm005238438).

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 agm005238438
data_agm005238438
_cell_length_a     5.58855
_cell_length_b     5.93733
_cell_length_c     10.07352
_cell_angle_alpha  123.25252
_cell_angle_beta   103.00560
_cell_angle_gamma  92.96253
_cell_volume       265.98852
_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 0.06060 0.98409 0.30963 1.00000
  Li2 Li 0.86785 0.77342 0.88024 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.13215 0.22658 0.11976 1.00000
  Li5 Li 0.93940 0.01591 0.69037 1.00000
  V1 V 0.26806 0.39631 0.71687 1.00000
  V2 V 0.73194 0.60369 0.28313 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.54058 0.09429 0.89599 1.00000
  Co3 Co 0.45942 0.90571 0.10401 1.00000
  O1 O 0.97699 0.42813 0.76007 1.00000
  O2 O 0.49839 0.72178 0.87290 1.00000
  O3 O 0.10676 0.88214 0.10010 1.00000
  O4 O 0.67645 0.88470 0.27005 1.00000
  O5 O 0.25789 0.30884 0.52047 1.00000
  O6 O 0.74211 0.69116 0.47953 1.00000
  O7 O 0.32355 0.11530 0.72995 1.00000
  O8 O 0.89324 0.11786 0.89990 1.00000
  O9 O 0.50161 0.27822 0.12710 1.00000
  O10 O 0.02301 0.57187 0.23993 1.00000
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