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Li4V5Cu3O16

Alexandria ALEX

Alex-ID: agm005251099 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li4V5Cu3O16
Alex-ID
agm005251099
Elements
4
Sites
28
Space group
Cm (#8)
Crystal system
monoclinic
Volume
293.65
ų
Cell a
5.9182
Å
Cell b
5.9182
Å
Cell c
9.7063
Å
α angle
87.91
°
β angle
87.91
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4V5Cu3O16
Li
4.00 · 14.3%
V
5.00 · 17.9%
Cu
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-2.0489
eV/atom
Corrected total energy
-202.4296
eV
Raw total energy
-182.7829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0808
eV
DOS at Fermi level
4.7515
Total magnetisation
4.0374
μB

Additional Information

Prototype ID

A3B4C5D16_0_spg8

Decomposition

LiV2O5 LiVO3 Cu CuO

Computed at

2023-05-11 12:59:23.701600

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: agm005251099).

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 agm005251099
data_agm005251099
_cell_length_a     5.91820
_cell_length_b     5.91820
_cell_length_c     9.70634
_cell_angle_alpha  87.90783
_cell_angle_beta   87.90783
_cell_angle_gamma  59.83090
_cell_volume       293.65489
_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 0.65423 0.65423 0.91264 1.00000
  Li2 Li 0.00058 0.00058 0.98957 1.00000
  Li3 Li 0.99740 0.99740 0.48257 1.00000
  Li4 Li 0.35406 0.35406 0.40721 1.00000
  V1 V 0.63980 0.14166 0.72492 1.00000
  V2 V 0.64922 0.64922 0.49781 1.00000
  V3 V 0.82500 0.82500 0.24398 1.00000
  V4 V 0.33752 0.33752 0.00176 1.00000
  V5 V 0.14166 0.63980 0.72492 1.00000
  Cu1 Cu 0.83405 0.34810 0.20187 1.00000
  Cu2 Cu 0.34810 0.83405 0.20187 1.00000
  Cu3 Cu 0.16309 0.16309 0.70273 1.00000
  O1 O 0.80854 0.34216 0.58438 1.00000
  O2 O 0.54233 0.54233 0.35218 1.00000
  O3 O 0.69195 0.69195 0.11551 1.00000
  O4 O 0.99945 0.99945 0.28418 1.00000
  O5 O 0.99211 0.99211 0.79640 1.00000
  O6 O 0.34216 0.80854 0.58438 1.00000
  O7 O 0.98761 0.55561 0.35605 1.00000
  O8 O 0.55561 0.98761 0.35605 1.00000
  O9 O 0.17406 0.17406 0.07623 1.00000
  O10 O 0.82466 0.82466 0.60275 1.00000
  O11 O 0.49850 0.02149 0.84797 1.00000
  O12 O 0.02149 0.49850 0.84797 1.00000
  O13 O 0.33860 0.33860 0.60639 1.00000
  O14 O 0.64181 0.17076 0.08451 1.00000
  O15 O 0.47107 0.47107 0.83716 1.00000
  O16 O 0.17076 0.64181 0.08451 1.00000
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