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BaVI6

Alexandria ALEX

Alex-ID: agm071073239 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
BaVI6
Alex-ID
agm071073239
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,310.17
ų
Cell a
13.2195
Å
Cell b
13.2195
Å
Cell c
13.2195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVI6
Ba
4.00 · 12.5%
V
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.8058
eV/atom
Corrected total energy
-107.1541
eV
Raw total energy
-107.1541
eV

Electronic Structure

Indirect band gap
0.0094
eV
Direct band gap
0.0094
eV
DOS at Fermi level
31.9675
Total magnetisation
3.5504
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

VI4 BaI2

Computed at

2024-08-07 09:09:53.928716

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: agm071073239).

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 agm071073239
data_agm071073239
_cell_length_a     13.21950
_cell_length_b     13.21950
_cell_length_c     13.21950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2310.17359
_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 0.12500 0.12500 0.12500 1.00000
  Ba2 Ba 0.37500 0.87500 0.62500 1.00000
  Ba3 Ba 0.87500 0.62500 0.37500 1.00000
  Ba4 Ba 0.62500 0.37500 0.87500 1.00000
  V1 V 0.62500 0.62500 0.62500 1.00000
  V2 V 0.87500 0.37500 0.12500 1.00000
  V3 V 0.37500 0.12500 0.87500 1.00000
  V4 V 0.12500 0.87500 0.37500 1.00000
  I1 I 0.37615 0.13209 0.66747 1.00000
  I2 I 0.12385 0.86791 0.16747 1.00000
  I3 I 0.62385 0.63209 0.83253 1.00000
  I4 I 0.87615 0.36791 0.33253 1.00000
  I5 I 0.66747 0.37615 0.13209 1.00000
  I6 I 0.16747 0.12385 0.86791 1.00000
  I7 I 0.83253 0.62385 0.63209 1.00000
  I8 I 0.33253 0.87615 0.36791 1.00000
  I9 I 0.13209 0.66747 0.37615 1.00000
  I10 I 0.86791 0.16747 0.12385 1.00000
  I11 I 0.63209 0.83253 0.62385 1.00000
  I12 I 0.36791 0.33253 0.87615 1.00000
  I13 I 0.38209 0.12615 0.08253 1.00000
  I14 I 0.11791 0.87385 0.58253 1.00000
  I15 I 0.88209 0.37385 0.91747 1.00000
  I16 I 0.61791 0.62615 0.41747 1.00000
  I17 I 0.62615 0.41747 0.61791 1.00000
  I18 I 0.37385 0.91747 0.88209 1.00000
  I19 I 0.87385 0.58253 0.11791 1.00000
  I20 I 0.12615 0.08253 0.38209 1.00000
  I21 I 0.91747 0.88209 0.37385 1.00000
  I22 I 0.41747 0.61791 0.62615 1.00000
  I23 I 0.08253 0.38209 0.12615 1.00000
  I24 I 0.58253 0.11791 0.87385 1.00000
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