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Li2VBO4

Alexandria ALEX

Alex-ID: agm005248089 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Li2VBO4
Alex-ID
agm005248089
Elements
4
Sites
16
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
158.59
ų
Cell a
5.0582
Å
Cell b
5.0582
Å
Cell c
6.2064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VBO4
Li
4.00 · 25.0%
V
2.00 · 12.5%
B
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-2.5011
eV/atom
Corrected total energy
-118.9312
eV
Raw total energy
-109.9489
eV

Electronic Structure

Indirect band gap
1.9410
eV
Direct band gap
1.9834
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_48_spg20

Decomposition

LiVO2 LiBO2

Computed at

2023-05-07 03:32:34.840981

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: agm005248089).

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 agm005248089
data_agm005248089
_cell_length_a     5.05820
_cell_length_b     5.05820
_cell_length_c     6.20643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.92901
_cell_volume       158.58616
_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 0.32664 0.32664 0.50000 1.00000
  Li2 Li 0.80397 0.19603 0.75000 1.00000
  Li3 Li 0.19603 0.80397 0.25000 1.00000
  Li4 Li 0.67336 0.67336 0.00000 1.00000
  V1 V 0.81238 0.18762 0.25000 1.00000
  V2 V 0.18762 0.81238 0.75000 1.00000
  B1 B 0.31765 0.31765 0.00000 1.00000
  B2 B 0.68235 0.68235 0.50000 1.00000
  O1 O 0.19641 0.19894 0.19956 1.00000
  O2 O 0.19894 0.19641 0.80044 1.00000
  O3 O 0.61175 0.28312 0.00383 1.00000
  O4 O 0.28312 0.61175 0.99617 1.00000
  O5 O 0.71688 0.38825 0.49617 1.00000
  O6 O 0.38825 0.71688 0.50383 1.00000
  O7 O 0.80106 0.80359 0.30044 1.00000
  O8 O 0.80359 0.80106 0.69956 1.00000
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