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Li2V6O15

Alexandria ALEX

Alex-ID: agm005254929 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2V6O15
Alex-ID
agm005254929
Elements
3
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.26
ų
Cell a
3.6960
Å
Cell b
8.0077
Å
Cell c
10.3159
Å
α angle
107.66
°
β angle
90.00
°
γ angle
103.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V6O15
Li
2.00 · 8.7%
V
6.00 · 26.1%
O
15.00 · 65.2%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-2.3733
eV/atom
Corrected total energy
-187.4988
eV
Raw total energy
-166.8724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
2.6696
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

A2B6C15_1_spg2

Decomposition

V4O9 LiVO3

Computed at

2024-10-18 06:14:02

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: agm005254929).

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 agm005254929
data_agm005254929
_cell_length_a     3.69603
_cell_length_b     8.00775
_cell_length_c     10.31588
_cell_angle_alpha  107.66372
_cell_angle_beta   90.00000
_cell_angle_gamma  103.34289
_cell_volume       282.26118
_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 0.55508 0.11015 0.32783 1.00000
  Li2 Li 0.44492 0.88985 0.67217 1.00000
  V1 V 0.11545 0.23091 0.11266 1.00000
  V2 V 0.88455 0.76909 0.88734 1.00000
  V3 V 0.33417 0.66833 0.09540 1.00000
  V4 V 0.66583 0.33167 0.90460 1.00000
  V5 V 0.28486 0.56971 0.40562 1.00000
  V6 V 0.71514 0.43029 0.59438 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.81233 0.62467 0.04095 1.00000
  O3 O 0.18767 0.37533 0.95905 1.00000
  O4 O 0.63119 0.26238 0.07942 1.00000
  O5 O 0.36881 0.73762 0.92058 1.00000
  O6 O 0.43353 0.86707 0.21319 1.00000
  O7 O 0.56647 0.13293 0.78681 1.00000
  O8 O 0.26065 0.52130 0.22408 1.00000
  O9 O 0.73935 0.47870 0.77592 1.00000
  O10 O 0.10235 0.20470 0.26890 1.00000
  O11 O 0.89765 0.79530 0.73110 1.00000
  O12 O 0.24593 0.49185 0.57457 1.00000
  O13 O 0.75407 0.50815 0.42543 1.00000
  O14 O 0.39461 0.78922 0.46995 1.00000
  O15 O 0.60539 0.21078 0.53005 1.00000
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