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Li5V7O12

Alexandria ALEX

Alex-ID: agm005228353 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li5V7O12
Alex-ID
agm005228353
Elements
3
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
230.56
ų
Cell a
5.2062
Å
Cell b
5.2062
Å
Cell c
9.9650
Å
α angle
84.61
°
β angle
84.61
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5V7O12
Li
5.00 · 20.8%
V
7.00 · 29.2%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-2.3597
eV/atom
Corrected total energy
-189.5309
eV
Raw total energy
-169.3294
eV

Electronic Structure

Indirect band gap
0.2038
eV
Direct band gap
0.3870
eV
DOS at Fermi level
0.1515
Total magnetisation
16.0001
μB

Additional Information

Prototype ID

A5B7C12_2_spg5

Decomposition

V2O3 LiVO2 V

Computed at

2023-05-09 16:36:16.967426

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: agm005228353).

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 agm005228353
data_agm005228353
_cell_length_a     5.20620
_cell_length_b     5.20620
_cell_length_c     9.96502
_cell_angle_alpha  84.60790
_cell_angle_beta   84.60790
_cell_angle_gamma  119.66205
_cell_volume       230.56344
_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 0.66937 0.84036 0.74669 1.00000
  Li2 Li 0.15964 0.33063 0.25331 1.00000
  Li3 Li 0.08393 0.91607 0.50000 1.00000
  Li4 Li 0.84031 0.67329 0.25326 1.00000
  Li5 Li 0.32671 0.15969 0.74674 1.00000
  V1 V 0.99591 0.50732 0.74561 1.00000
  V2 V 0.24273 0.75727 0.00000 1.00000
  V3 V 0.49268 0.00409 0.25439 1.00000
  V4 V 0.56694 0.43306 0.00000 1.00000
  V5 V 0.42150 0.57850 0.50000 1.00000
  V6 V 0.91085 0.08915 0.00000 1.00000
  V7 V 0.75302 0.24698 0.50000 1.00000
  O1 O 0.77230 0.95887 0.38117 1.00000
  O2 O 0.52413 0.72710 0.12684 1.00000
  O3 O 0.37306 0.85168 0.62126 1.00000
  O4 O 0.04113 0.22770 0.61883 1.00000
  O5 O 0.27290 0.47587 0.87316 1.00000
  O6 O 0.14832 0.62694 0.37874 1.00000
  O7 O 0.84844 0.37226 0.12520 1.00000
  O8 O 0.71129 0.52667 0.61868 1.00000
  O9 O 0.62774 0.15156 0.87480 1.00000
  O10 O 0.95950 0.79261 0.87382 1.00000
  O11 O 0.47333 0.28871 0.38132 1.00000
  O12 O 0.20739 0.04050 0.12618 1.00000
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