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Ba2VI5O17

Alexandria ALEX

Alex-ID: agm005229111 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2VI5O17
Alex-ID
agm005229111
Elements
4
Sites
100
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,685.43
ų
Cell a
33.8475
Å
Cell b
7.2272
Å
Cell c
7.6640
Å
α angle
64.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2VI5O17
Ba
8.00 · 8.0%
V
4.00 · 4.0%
I
20.00 · 20.0%
O
68.00 · 68.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.5283
eV/atom
Corrected total energy
-572.8481
eV
Raw total energy
-518.3644
eV

Electronic Structure

Indirect band gap
2.9153
eV
Direct band gap
2.9212
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D17_1_spg14

Decomposition

Ba(IO3)2 V2O5 I2O5

Computed at

2023-05-03 06:00:52.739544

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: agm005229111).

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 agm005229111
data_agm005229111
_cell_length_a     33.84755
_cell_length_b     7.22719
_cell_length_c     7.66395
_cell_angle_alpha  64.02758
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1685.43364
_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 0.99748 0.82903 0.81379 1.00000
  Ba2 Ba 0.81241 0.50884 0.37485 1.00000
  Ba3 Ba 0.18759 0.49116 0.62515 1.00000
  Ba4 Ba 0.00252 0.17097 0.18621 1.00000
  Ba5 Ba 0.31241 0.99116 0.62515 1.00000
  Ba6 Ba 0.68759 0.00884 0.37485 1.00000
  Ba7 Ba 0.50252 0.32903 0.81379 1.00000
  Ba8 Ba 0.49748 0.67097 0.18621 1.00000
  V1 V 0.90440 0.97488 0.02744 1.00000
  V2 V 0.59560 0.47488 0.02744 1.00000
  V3 V 0.40440 0.52512 0.97256 1.00000
  V4 V 0.09560 0.02512 0.97256 1.00000
  I1 I 0.04732 0.44803 0.60083 1.00000
  I2 I 0.11478 0.51223 0.12708 1.00000
  I3 I 0.78542 0.85413 0.71739 1.00000
  I4 I 0.38522 0.01223 0.12708 1.00000
  I5 I 0.80176 0.08962 0.09445 1.00000
  I6 I 0.19824 0.91038 0.90555 1.00000
  I7 I 0.30176 0.41038 0.90555 1.00000
  I8 I 0.71458 0.35413 0.71739 1.00000
  I9 I 0.95268 0.55197 0.39917 1.00000
  I10 I 0.39673 0.42237 0.55964 1.00000
  I11 I 0.88522 0.48777 0.87292 1.00000
  I12 I 0.10327 0.92237 0.55964 1.00000
  I13 I 0.69824 0.58962 0.09445 1.00000
  I14 I 0.21458 0.14587 0.28261 1.00000
  I15 I 0.45268 0.94803 0.60083 1.00000
  I16 I 0.60327 0.57763 0.44036 1.00000
  I17 I 0.89673 0.07763 0.44036 1.00000
  I18 I 0.54732 0.05197 0.39917 1.00000
  I19 I 0.28542 0.64587 0.28261 1.00000
  I20 I 0.61478 0.98777 0.87292 1.00000
  O1 O 0.53121 0.03465 0.17877 1.00000
  O2 O 0.38561 0.16614 0.58368 1.00000
  O3 O 0.05293 0.94677 0.47052 1.00000
  O4 O 0.61439 0.83386 0.41632 1.00000
  O5 O 0.39055 0.66331 0.09031 1.00000
  O6 O 0.91268 0.75195 0.29357 1.00000
  O7 O 0.91248 0.16364 0.18520 1.00000
  O8 O 0.41248 0.33636 0.81480 1.00000
  O9 O 0.06649 0.44249 0.24309 1.00000
  O10 O 0.45245 0.47193 0.02986 1.00000
  O11 O 0.72959 0.44208 0.30439 1.00000
  O12 O 0.43351 0.94249 0.24309 1.00000
  O13 O 0.56649 0.05751 0.75691 1.00000
  O14 O 0.84535 0.92015 0.19086 1.00000
  O15 O 0.77041 0.94208 0.30439 1.00000
  O16 O 0.23561 0.53444 0.32563 1.00000
  O17 O 0.15465 0.07985 0.80914 1.00000
  O18 O 0.73561 0.96556 0.67437 1.00000
  O19 O 0.44707 0.44677 0.47052 1.00000
  O20 O 0.64819 0.12934 0.67149 1.00000
  O21 O 0.50852 0.22211 0.41466 1.00000
  O22 O 0.54755 0.52807 0.97014 1.00000
  O23 O 0.62193 0.73444 0.85472 1.00000
  O24 O 0.93351 0.55751 0.75691 1.00000
  O25 O 0.94707 0.05323 0.52948 1.00000
  O26 O 0.96879 0.53465 0.17877 1.00000
  O27 O 0.12193 0.76556 0.14528 1.00000
  O28 O 0.08752 0.83636 0.81480 1.00000
  O29 O 0.18413 0.91519 0.37669 1.00000
  O30 O 0.34535 0.57985 0.80914 1.00000
  O31 O 0.28652 0.72265 0.01923 1.00000
  O32 O 0.11439 0.66614 0.58368 1.00000
  O33 O 0.27041 0.55792 0.69561 1.00000
  O34 O 0.81837 0.30640 0.13814 1.00000
  O35 O 0.58732 0.25195 0.29357 1.00000
  O36 O 0.08732 0.24805 0.70643 1.00000
  O37 O 0.18163 0.69360 0.86186 1.00000
  O38 O 0.03121 0.46535 0.82123 1.00000
  O39 O 0.65465 0.42015 0.19086 1.00000
  O40 O 0.00852 0.27789 0.58534 1.00000
  O41 O 0.10945 0.16331 0.09031 1.00000
  O42 O 0.22959 0.05792 0.69561 1.00000
  O43 O 0.04755 0.97193 0.02986 1.00000
  O44 O 0.71348 0.27735 0.98077 1.00000
  O45 O 0.99148 0.72211 0.41466 1.00000
  O46 O 0.49148 0.77789 0.58534 1.00000
  O47 O 0.21348 0.22265 0.01923 1.00000
  O48 O 0.55293 0.55323 0.52948 1.00000
  O49 O 0.87807 0.23444 0.85472 1.00000
  O50 O 0.68163 0.80640 0.13814 1.00000
  O51 O 0.95245 0.02807 0.97014 1.00000
  O52 O 0.85181 0.62934 0.67149 1.00000
  O53 O 0.37807 0.26556 0.14528 1.00000
  O54 O 0.78652 0.77735 0.98077 1.00000
  O55 O 0.81587 0.08481 0.62331 1.00000
  O56 O 0.26439 0.03444 0.32563 1.00000
  O57 O 0.41268 0.74805 0.70643 1.00000
  O58 O 0.46879 0.96535 0.82123 1.00000
  O59 O 0.31837 0.19360 0.86186 1.00000
  O60 O 0.68413 0.58481 0.62331 1.00000
  O61 O 0.58752 0.66364 0.18520 1.00000
  O62 O 0.88561 0.33386 0.41632 1.00000
  O63 O 0.76439 0.46556 0.67437 1.00000
  O64 O 0.31587 0.41519 0.37669 1.00000
  O65 O 0.89055 0.83669 0.90969 1.00000
  O66 O 0.35181 0.87066 0.32851 1.00000
  O67 O 0.14819 0.37066 0.32851 1.00000
  O68 O 0.60945 0.33669 0.90969 1.00000
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