Li4V9O18
Alexandria ALEXAlex-ID: agm006236191 · Space group: Pbam (#55)
Basic Information
Formula
Li4V9O18
Alex-ID
agm006236191
Elements
3
Sites
62
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
688.96
ų
Cell a
3.0112
Å
Cell b
8.4736
Å
Cell c
27.0015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li4V9O18
Li
8.00 · 12.9%
V
18.00 · 29.0%
O
36.00 · 58.1%
Energy & Stability
Energy above hull
0.0697
eV/atom
Formation energy
-2.4310
eV/atom
Corrected total energy
-508.6643
eV
Raw total energy
-453.1058
eV
Electronic Structure
Indirect band gap
0.8644
eV
Direct band gap
0.8805
eV
DOS at Fermi level
-0.2805
Total magnetisation
26.0000
μB
Additional Information
Prototype ID
A4B9C18_0_spg55
Decomposition
Li3VO4 V2O3 V3O5
Computed at
2024-11-03 23:56:30
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: agm006236191).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006236191
data_agm006236191
_cell_length_a 3.01122
_cell_length_b 8.47355
_cell_length_c 27.00152
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 688.96272
_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 0.00000 0.22410 0.95569 1.00000
Li2 Li 0.00000 0.19058 0.21198 1.00000
Li3 Li 0.00000 0.30942 0.71198 1.00000
Li4 Li 0.00000 0.27590 0.45569 1.00000
Li5 Li 0.00000 0.72410 0.54431 1.00000
Li6 Li 0.00000 0.69058 0.28802 1.00000
Li7 Li 0.00000 0.80942 0.78802 1.00000
Li8 Li 0.00000 0.77590 0.04431 1.00000
V1 V 0.00000 0.00000 0.50000 1.00000
V2 V 0.00000 0.99892 0.11723 1.00000
V3 V 0.00000 0.06268 0.31435 1.00000
V4 V 0.50000 0.13518 0.58586 1.00000
V5 V 0.50000 0.12566 0.78950 1.00000
V6 V 0.50000 0.37434 0.28950 1.00000
V7 V 0.50000 0.36482 0.08586 1.00000
V8 V 0.00000 0.43732 0.81435 1.00000
V9 V 0.00000 0.50108 0.61723 1.00000
V10 V 0.00000 0.50000 0.00000 1.00000
V11 V 0.00000 0.49892 0.38277 1.00000
V12 V 0.00000 0.56268 0.18565 1.00000
V13 V 0.50000 0.63518 0.91414 1.00000
V14 V 0.50000 0.62566 0.71050 1.00000
V15 V 0.50000 0.87434 0.21050 1.00000
V16 V 0.50000 0.86482 0.41414 1.00000
V17 V 0.00000 0.93732 0.68565 1.00000
V18 V 0.00000 0.00108 0.88277 1.00000
O1 O 0.00000 0.02255 0.43116 1.00000
O2 O 0.00000 0.97745 0.56884 1.00000
O3 O 0.50000 0.08519 0.91972 1.00000
O4 O 0.50000 0.05731 0.17031 1.00000
O5 O 0.50000 0.04616 0.65266 1.00000
O6 O 0.00000 0.08429 0.74466 1.00000
O7 O 0.50000 0.15681 0.50865 1.00000
O8 O 0.50000 0.16538 0.27080 1.00000
O9 O 0.00000 0.19565 0.83665 1.00000
O10 O 0.00000 0.20358 0.09598 1.00000
O11 O 0.00000 0.29642 0.59598 1.00000
O12 O 0.00000 0.30435 0.33665 1.00000
O13 O 0.50000 0.33462 0.77080 1.00000
O14 O 0.50000 0.34319 0.00865 1.00000
O15 O 0.00000 0.41571 0.24466 1.00000
O16 O 0.50000 0.45384 0.15266 1.00000
O17 O 0.50000 0.44269 0.67031 1.00000
O18 O 0.50000 0.41481 0.41972 1.00000
O19 O 0.00000 0.52255 0.06884 1.00000
O20 O 0.00000 0.47745 0.93116 1.00000
O21 O 0.50000 0.58519 0.58028 1.00000
O22 O 0.50000 0.55731 0.32969 1.00000
O23 O 0.50000 0.54616 0.84734 1.00000
O24 O 0.00000 0.58429 0.75534 1.00000
O25 O 0.50000 0.65681 0.99135 1.00000
O26 O 0.50000 0.66538 0.22920 1.00000
O27 O 0.00000 0.69565 0.66335 1.00000
O28 O 0.00000 0.70358 0.40402 1.00000
O29 O 0.00000 0.79642 0.90402 1.00000
O30 O 0.00000 0.80435 0.16335 1.00000
O31 O 0.50000 0.83462 0.72920 1.00000
O32 O 0.50000 0.84319 0.49135 1.00000
O33 O 0.00000 0.91571 0.25534 1.00000
O34 O 0.50000 0.95384 0.34734 1.00000
O35 O 0.50000 0.94269 0.82969 1.00000
O36 O 0.50000 0.91481 0.08028 1.00000
