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HEAS Data Platform · Materials Science Database

BaYV4O7

Alexandria ALEX

Alex-ID: agm005230366 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaYV4O7
Alex-ID
agm005230366
Elements
4
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
391.18
ų
Cell a
6.4886
Å
Cell b
6.4886
Å
Cell c
10.7285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYV4O7
Ba
2.00 · 7.7%
Y
2.00 · 7.7%
V
8.00 · 30.8%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.2372
eV/atom
Formation energy
-2.4551
eV/atom
Corrected total energy
-222.9684
eV
Raw total energy
-199.6803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3249
eV
DOS at Fermi level
2.3045
Total magnetisation
21.9999
μB

Additional Information

Prototype ID

ABC4D7_19_spg186

Decomposition

YVO3 Ba3V2O8 BaV10O15 V

Computed at

2023-05-10 18:39:02.964543

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: agm005230366).

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 agm005230366
data_agm005230366
_cell_length_a     6.48861
_cell_length_b     6.48861
_cell_length_c     10.72849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.17583
_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
  Ba1 Ba 0.66667 0.33333 0.47442 1.00000
  Ba2 Ba 0.33333 0.66667 0.97442 1.00000
  Y1 Y 0.66667 0.33333 0.88982 1.00000
  Y2 Y 0.33333 0.66667 0.38982 1.00000
  V1 V 0.82149 0.17851 0.18884 1.00000
  V2 V 0.64297 0.82149 0.68884 1.00000
  V3 V 0.17851 0.35703 0.68884 1.00000
  V4 V 0.82149 0.64297 0.18884 1.00000
  V5 V 0.35703 0.17851 0.18884 1.00000
  V6 V 0.17851 0.82149 0.68884 1.00000
  V7 V 0.00000 0.00000 0.42388 1.00000
  V8 V 0.00000 0.00000 0.92388 1.00000
  O1 O 0.84078 0.15922 0.00370 1.00000
  O2 O 0.68156 0.84078 0.50370 1.00000
  O3 O 0.15922 0.31844 0.50370 1.00000
  O4 O 0.84078 0.68156 0.00370 1.00000
  O5 O 0.31844 0.15922 0.00370 1.00000
  O6 O 0.15922 0.84078 0.50370 1.00000
  O7 O 0.00000 0.00000 0.74079 1.00000
  O8 O 0.00000 0.00000 0.24079 1.00000
  O9 O 0.50579 0.49421 0.27582 1.00000
  O10 O 0.01158 0.50579 0.77582 1.00000
  O11 O 0.49421 0.98842 0.77582 1.00000
  O12 O 0.50579 0.01158 0.27582 1.00000
  O13 O 0.49421 0.50579 0.77582 1.00000
  O14 O 0.98842 0.49421 0.27582 1.00000
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