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La3Al5VO14

Alexandria ALEX

Alex-ID: agm020790083 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
La3Al5VO14
Alex-ID
agm020790083
Elements
4
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
290.52
ų
Cell a
8.1726
Å
Cell b
8.1726
Å
Cell c
5.0225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Al5VO14
La
3.00 · 13.0%
Al
5.00 · 21.7%
V
1.00 · 4.3%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-3.5035
eV/atom
Corrected total energy
-192.6234
eV
Raw total energy
-181.1093
eV

Electronic Structure

Indirect band gap
1.4948
eV
Direct band gap
1.4979
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C5D14_2_spg150

Decomposition

LaAl2VO6 LaAlO3 LaVO4 Al2O3

Computed at

2024-12-05 15:40:05

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: agm020790083).

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 agm020790083
data_agm020790083
_cell_length_a     8.17258
_cell_length_b     8.17258
_cell_length_c     5.02251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       290.51627
_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
  La1 La 0.57776 0.00000 0.00000 1.00000
  La2 La 0.00000 0.57776 0.00000 1.00000
  La3 La 0.42224 0.42224 0.00000 1.00000
  Al1 Al 0.33333 0.66667 0.53355 1.00000
  Al2 Al 0.66667 0.33333 0.46645 1.00000
  Al3 Al 0.24349 0.00000 0.50000 1.00000
  Al4 Al 0.00000 0.24349 0.50000 1.00000
  Al5 Al 0.75651 0.75651 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13535 0.22005 0.23728 1.00000
  O2 O 0.77995 0.91530 0.23728 1.00000
  O3 O 0.22005 0.13535 0.76272 1.00000
  O4 O 0.08470 0.86465 0.23728 1.00000
  O5 O 0.91530 0.77995 0.76272 1.00000
  O6 O 0.86465 0.08470 0.76272 1.00000
  O7 O 0.33333 0.66667 0.18555 1.00000
  O8 O 0.66667 0.33333 0.81445 1.00000
  O9 O 0.45715 0.15161 0.32036 1.00000
  O10 O 0.84839 0.30553 0.32036 1.00000
  O11 O 0.15161 0.45715 0.67964 1.00000
  O12 O 0.69447 0.54285 0.32036 1.00000
  O13 O 0.30553 0.84839 0.67964 1.00000
  O14 O 0.54285 0.69447 0.67964 1.00000
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