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V2Bi8O17

Alexandria ALEX

Alex-ID: agm005251018 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
V2Bi8O17
Alex-ID
agm005251018
Elements
3
Sites
27
Space group
Cm (#8)
Crystal system
monoclinic
Volume
442.06
ų
Cell a
4.1972
Å
Cell b
4.1972
Å
Cell c
31.7353
Å
α angle
84.98
°
β angle
84.98
°
γ angle
52.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Bi8O17
V
2.00 · 7.4%
Bi
8.00 · 29.6%
O
17.00 · 63.0%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
-1.6875
eV/atom
Corrected total energy
-179.1382
eV
Raw total energy
-163.8353
eV

Electronic Structure

Indirect band gap
1.0712
eV
Direct band gap
1.4745
eV
DOS at Fermi level
-0.0228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B8C17_2_spg8

Decomposition

V2Bi4O11 Bi2O3

Computed at

2023-05-11 03:54:09.259747

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: agm005251018).

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 agm005251018
data_agm005251018
_cell_length_a     4.19719
_cell_length_b     4.19719
_cell_length_c     31.73532
_cell_angle_alpha  84.97633
_cell_angle_beta   84.97633
_cell_angle_gamma  52.60962
_cell_volume       442.06053
_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
  V1 V 0.72407 0.72407 0.61135 1.00000
  V2 V 0.49353 0.49353 0.78796 1.00000
  Bi1 Bi 0.99075 0.99075 0.97946 1.00000
  Bi2 Bi 0.39208 0.39208 0.09332 1.00000
  Bi3 Bi 0.63012 0.63012 0.19489 1.00000
  Bi4 Bi 0.82794 0.82794 0.30447 1.00000
  Bi5 Bi 0.17365 0.17365 0.41454 1.00000
  Bi6 Bi 0.54280 0.54280 0.52605 1.00000
  Bi7 Bi 0.03671 0.03671 0.69794 1.00000
  Bi8 Bi 0.67241 0.67241 0.87464 1.00000
  O1 O 0.64799 0.64799 0.12078 1.00000
  O2 O 0.97510 0.97510 0.05327 1.00000
  O3 O 0.30829 0.30829 0.19014 1.00000
  O4 O 0.22406 0.22406 0.33897 1.00000
  O5 O 0.59914 0.59914 0.26871 1.00000
  O6 O 0.84347 0.84347 0.41201 1.00000
  O7 O 0.81360 0.81360 0.55369 1.00000
  O8 O 0.14762 0.14762 0.48806 1.00000
  O9 O 0.20022 0.20022 0.61788 1.00000
  O10 O 0.50559 0.50559 0.60072 1.00000
  O11 O 0.41992 0.41992 0.73123 1.00000
  O12 O 0.76667 0.76667 0.66955 1.00000
  O13 O 0.70770 0.70770 0.80123 1.00000
  O14 O 0.02226 0.02226 0.77382 1.00000
  O15 O 0.03286 0.03286 0.90473 1.00000
  O16 O 0.39799 0.39799 0.84274 1.00000
  O17 O 0.66226 0.66226 0.97544 1.00000
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