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LiV6O15

Alexandria ALEX

Alex-ID: agm005248550 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiV6O15
Alex-ID
agm005248550
Elements
3
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
275.96
ų
Cell a
8.0239
Å
Cell b
8.0239
Å
Cell c
10.3309
Å
α angle
69.90
°
β angle
69.90
°
γ angle
26.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV6O15
Li
1.00 · 4.5%
V
6.00 · 27.3%
O
15.00 · 68.2%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-2.3220
eV/atom
Corrected total energy
-182.0820
eV
Raw total energy
-161.4556
eV

Electronic Structure

Indirect band gap
0.4020
eV
Direct band gap
0.8719
eV
DOS at Fermi level
0.5029
Total magnetisation
1.0118
μB

Additional Information

Prototype ID

AB6C15_15_spg8

Decomposition

V4O9 LiVO3 V2O5

Computed at

2023-05-09 02:46:31.628360

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: agm005248550).

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 agm005248550
data_agm005248550
_cell_length_a     8.02392
_cell_length_b     8.02392
_cell_length_c     10.33089
_cell_angle_alpha  69.89620
_cell_angle_beta   69.89620
_cell_angle_gamma  26.32317
_cell_volume       275.95723
_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 0.03986 0.03986 0.59088 1.00000
  V1 V 0.87377 0.87377 0.10735 1.00000
  V2 V 0.11243 0.11243 0.88307 1.00000
  V3 V 0.70945 0.70945 0.41270 1.00000
  V4 V 0.66050 0.66050 0.10080 1.00000
  V5 V 0.33636 0.33636 0.87766 1.00000
  V6 V 0.29124 0.29124 0.57374 1.00000
  O1 O 0.81741 0.81741 0.93015 1.00000
  O2 O 0.88397 0.88397 0.25774 1.00000
  O3 O 0.75845 0.75845 0.57009 1.00000
  O4 O 0.63265 0.63265 0.91955 1.00000
  O5 O 0.73401 0.73401 0.20707 1.00000
  O6 O 0.59606 0.59606 0.49067 1.00000
  O7 O 0.55976 0.55976 0.21536 1.00000
  O8 O 0.43854 0.43854 0.76101 1.00000
  O9 O 0.99643 0.99643 0.99042 1.00000
  O10 O 0.40107 0.40107 0.51364 1.00000
  O11 O 0.26488 0.26488 0.76815 1.00000
  O12 O 0.36299 0.36299 0.05917 1.00000
  O13 O 0.24896 0.24896 0.41734 1.00000
  O14 O 0.10833 0.10833 0.72544 1.00000
  O15 O 0.18122 0.18122 0.04053 1.00000
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