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HEAS Data Platform · Materials Science Database

BaV4ZnO8

Alexandria ALEX

Alex-ID: agm005249386 · Space group: P-31m (#162)

Basic Information

Formula
BaV4ZnO8
Alex-ID
agm005249386
Elements
4
Sites
14
Space group
P-31m (#162)
Crystal system
trigonal
Volume
193.24
ų
Cell a
5.4883
Å
Cell b
5.4883
Å
Cell c
7.4077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaV4ZnO8
Ba
1.00 · 7.1%
V
4.00 · 28.6%
Zn
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2197
eV/atom
Formation energy
-2.2879
eV/atom
Corrected total energy
-111.3721
eV
Raw total energy
-99.0257
eV

Electronic Structure

Indirect band gap
0.8618
eV
Direct band gap
0.8618
eV
DOS at Fermi level
-0.0662
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4D8_40_spg162

Decomposition

V2ZnO4 V2O3 Ba3V2O8 Zn

Computed at

2023-05-06 20:10:53.352307

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: agm005249386).

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 agm005249386
data_agm005249386
_cell_length_a     5.48834
_cell_length_b     5.48834
_cell_length_c     7.40770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.23986
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.33333 0.66667 0.74368 1.00000
  V2 V 0.66667 0.33333 0.74368 1.00000
  V3 V 0.33333 0.66667 0.25632 1.00000
  V4 V 0.66667 0.33333 0.25632 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31623 0.31623 0.67748 1.00000
  O2 O 0.68377 0.00000 0.67748 1.00000
  O3 O 0.00000 0.68377 0.67748 1.00000
  O4 O 0.68377 0.68377 0.32252 1.00000
  O5 O 0.00000 0.31623 0.32252 1.00000
  O6 O 0.31623 0.00000 0.32252 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000
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