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VSbO4

Alexandria ALEX

Alex-ID: agm002174012 · Space group: C2/c (#15)

Basic Information

Formula
VSbO4
Alex-ID
agm002174012
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
162.24
ų
Cell a
5.0708
Å
Cell b
5.2839
Å
Cell c
7.0848
Å
α angle
112.03
°
β angle
111.22
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSbO4
Sb
2.00 · 16.7%
O
8.00 · 66.7%
V
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-2.0428
eV/atom
Corrected total energy
-90.6616
eV
Raw total energy
-81.6793
eV

Electronic Structure

Indirect band gap
1.9717
eV
Direct band gap
1.9791
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3_spg88

Decomposition

VSbO4

Computed at

2018-08-23 02:42:19

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: agm002174012).

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 agm002174012
data_agm002174012
_cell_length_a     5.07080
_cell_length_b     5.28391
_cell_length_c     7.08484
_cell_angle_alpha  112.03337
_cell_angle_beta   111.22270
_cell_angle_gamma  89.50462
_cell_volume       162.24495
_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
  Sb1 Sb 0.40166 0.65276 0.30477 1.00000
  Sb2 Sb 0.59835 0.34722 0.69523 1.00000
  O1 O 0.32651 0.71201 0.87978 1.00000
  O2 O 0.05228 0.16811 0.87883 1.00000
  O3 O 0.67348 0.28801 0.12022 1.00000
  O4 O 0.94771 0.83190 0.12117 1.00000
  O5 O 0.30629 0.94854 0.57054 1.00000
  O6 O 0.76461 0.62183 0.57052 1.00000
  O7 O 0.23540 0.37816 0.42948 1.00000
  O8 O 0.69373 0.05146 0.42946 1.00000
  V1 V 0.88850 0.13832 0.27691 1.00000
  V2 V 0.11149 0.86168 0.72309 1.00000
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