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V2BiHO6

Alexandria ALEX

Alex-ID: agm004975720 · Space group: C2/c (#15)

Basic Information

Formula
V2BiHO6
Alex-ID
agm004975720
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.84
ų
Cell a
6.1949
Å
Cell b
7.1008
Å
Cell c
7.1008
Å
α angle
109.12
°
β angle
76.68
°
γ angle
76.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2BiHO6
V
4.00 · 20.0%
Bi
2.00 · 10.0%
H
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
-1.8884
eV/atom
Corrected total energy
-147.9829
eV
Raw total energy
-132.8275
eV

Electronic Structure

Indirect band gap
0.9767
eV
Direct band gap
1.0233
eV
DOS at Fermi level
-0.0301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1394_spg15

Decomposition

VBiO4 VHO2

Computed at

2022-07-23 17:57:12.126346

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: agm004975720).

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 agm004975720
data_agm004975720
_cell_length_a     6.19493
_cell_length_b     7.10076
_cell_length_c     7.10076
_cell_angle_alpha  109.11971
_cell_angle_beta   76.68367
_cell_angle_gamma  76.68367
_cell_volume       270.84136
_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 0.31760 0.71366 0.53744 1.00000
  V2 V 0.18240 0.46256 0.28634 1.00000
  V3 V 0.68240 0.28634 0.46256 1.00000
  V4 V 0.81760 0.53744 0.71366 1.00000
  Bi1 Bi 0.25000 0.89612 0.10388 1.00000
  Bi2 Bi 0.75000 0.10388 0.89612 1.00000
  H1 H 0.25000 0.09986 0.90014 1.00000
  H2 H 0.75000 0.90014 0.09986 1.00000
  O1 O 0.17386 0.95936 0.81543 1.00000
  O2 O 0.32614 0.18457 0.04064 1.00000
  O3 O 0.82614 0.04064 0.18457 1.00000
  O4 O 0.67386 0.81543 0.95936 1.00000
  O5 O 0.37352 0.85513 0.39528 1.00000
  O6 O 0.12648 0.60472 0.14487 1.00000
  O7 O 0.62648 0.14487 0.60472 1.00000
  O8 O 0.87352 0.39528 0.85513 1.00000
  O9 O 0.01676 0.67852 0.58206 1.00000
  O10 O 0.48324 0.41794 0.32148 1.00000
  O11 O 0.98324 0.32148 0.41794 1.00000
  O12 O 0.51676 0.58206 0.67852 1.00000
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