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LaV2O6

Alexandria ALEX

Alex-ID: agm002230482 · Space group: C2/m (#12)

Basic Information

Formula
LaV2O6
Alex-ID
agm002230482
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.72
ų
Cell a
3.8006
Å
Cell b
5.1430
Å
Cell c
7.2866
Å
α angle
113.34
°
β angle
90.00
°
γ angle
111.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaV2O6
V
2.00 · 22.2%
O
6.00 · 66.7%
La
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-2.8401
eV/atom
Corrected total energy
-78.4744
eV
Raw total energy
-70.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
2.0948
Total magnetisation
-1.0000
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

VO2 LaVO4

Computed at

2018-07-08 15:32:27

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: agm002230482).

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 agm002230482
data_agm002230482
_cell_length_a     3.80058
_cell_length_b     5.14297
_cell_length_c     7.28661
_cell_angle_alpha  113.33653
_cell_angle_beta   90.00435
_cell_angle_gamma  111.68060
_cell_volume       119.72063
_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
  V1 V 0.17845 0.35671 0.60980 1.00000
  V2 V 0.82155 0.64329 0.39020 1.00000
  O1 O 0.70666 0.41324 0.57386 1.00000
  O2 O 0.29334 0.58675 0.42614 1.00000
  O3 O 0.33393 0.66785 0.86453 1.00000
  O4 O 0.02267 0.04510 0.67922 1.00000
  O5 O 0.66607 0.33215 0.13547 1.00000
  O6 O 0.97733 0.95490 0.32078 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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