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V2Bi4O11

Alexandria ALEX

Alex-ID: agm005259628 · Space group: P-1 (#2)

Basic Information

Formula
V2Bi4O11
Alex-ID
agm005259628
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.92
ų
Cell a
5.7094
Å
Cell b
5.7202
Å
Cell c
8.2688
Å
α angle
72.79
°
β angle
86.56
°
γ angle
85.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Bi4O11
V
2.00 · 11.8%
Bi
4.00 · 23.5%
O
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0102
eV/atom
Corrected total energy
-122.4742
eV
Raw total energy
-111.3850
eV

Electronic Structure

Indirect band gap
2.1988
eV
Direct band gap
2.1988
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C11_63_spg2

Decomposition

V2Bi4O11

Computed at

2023-05-07 12:51:18.209460

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: agm005259628).

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 agm005259628
data_agm005259628
_cell_length_a     5.70937
_cell_length_b     5.72022
_cell_length_c     8.26882
_cell_angle_alpha  72.78664
_cell_angle_beta   86.56493
_cell_angle_gamma  85.35018
_cell_volume       256.92219
_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 0.49716 0.48885 0.01474 1.00000
  V2 V 0.03415 0.98595 0.95641 1.00000
  Bi1 Bi 0.99913 0.65604 0.64029 1.00000
  Bi2 Bi 0.02038 0.27096 0.32583 1.00000
  Bi3 Bi 0.51123 0.20397 0.64533 1.00000
  Bi4 Bi 0.53251 0.81889 0.33084 1.00000
  O1 O 0.77367 0.48414 0.49451 1.00000
  O2 O 0.25541 0.97411 0.50077 1.00000
  O3 O 0.75799 0.99070 0.47669 1.00000
  O4 O 0.27615 0.50089 0.47033 1.00000
  O5 O 0.70526 0.54601 0.13547 1.00000
  O6 O 0.26546 0.73719 0.98566 1.00000
  O7 O 0.91784 0.01458 0.14905 1.00000
  O8 O 0.15410 0.25034 0.83013 1.00000
  O9 O 0.61355 0.46048 0.82205 1.00000
  O10 O 0.37751 0.22427 0.14104 1.00000
  O11 O 0.82590 0.92904 0.83565 1.00000
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