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Li4V5Co3O16

Alexandria ALEX

Alex-ID: agm005226719 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li4V5Co3O16
Alex-ID
agm005226719
Elements
4
Sites
28
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.35
ų
Cell a
5.9148
Å
Cell b
5.9148
Å
Cell c
9.5760
Å
α angle
88.87
°
β angle
88.87
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4V5Co3O16
Li
4.00 · 14.3%
V
5.00 · 17.9%
Co
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-2.1786
eV/atom
Corrected total energy
-214.9515
eV
Raw total energy
-189.6828
eV

Electronic Structure

Indirect band gap
1.2642
eV
Direct band gap
1.2952
eV
DOS at Fermi level
-0.0023
Total magnetisation
11.9859
μB

Additional Information

Prototype ID

A3B4C5D16_0_spg8

Decomposition

V2Co3O8 V3(CoO4)2 Li3VO4

Computed at

2023-05-11 12:25:53.777608

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: agm005226719).

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 agm005226719
data_agm005226719
_cell_length_a     5.91476
_cell_length_b     5.91476
_cell_length_c     9.57605
_cell_angle_alpha  88.86524
_cell_angle_beta   88.86524
_cell_angle_gamma  60.10299
_cell_volume       290.35329
_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 0.66139 0.66139 0.90266 1.00000
  Li2 Li 0.00433 0.00433 0.99384 1.00000
  Li3 Li 0.99819 0.99819 0.48689 1.00000
  Li4 Li 0.33211 0.33211 0.40167 1.00000
  V1 V 0.15013 0.64796 0.72052 1.00000
  V2 V 0.64440 0.64440 0.48728 1.00000
  V3 V 0.82348 0.82348 0.23054 1.00000
  V4 V 0.34177 0.34177 0.00159 1.00000
  V5 V 0.64796 0.15013 0.72052 1.00000
  Co1 Co 0.34664 0.83837 0.20916 1.00000
  Co2 Co 0.83837 0.34664 0.20916 1.00000
  Co3 Co 0.16788 0.16788 0.70679 1.00000
  O1 O 0.34441 0.81713 0.59032 1.00000
  O2 O 0.52304 0.52304 0.35415 1.00000
  O3 O 0.68718 0.68718 0.10571 1.00000
  O4 O 0.99327 0.99327 0.29427 1.00000
  O5 O 0.99279 0.99279 0.80279 1.00000
  O6 O 0.81713 0.34441 0.59032 1.00000
  O7 O 0.53429 0.95972 0.35617 1.00000
  O8 O 0.95972 0.53429 0.35617 1.00000
  O9 O 0.17972 0.17972 0.08006 1.00000
  O10 O 0.83102 0.83102 0.60278 1.00000
  O11 O 0.03346 0.49315 0.84305 1.00000
  O12 O 0.49315 0.03346 0.84305 1.00000
  O13 O 0.34547 0.34547 0.60342 1.00000
  O14 O 0.17980 0.64759 0.08716 1.00000
  O15 O 0.47552 0.47552 0.84002 1.00000
  O16 O 0.64759 0.17980 0.08716 1.00000
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