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VSeO5

Alexandria ALEX

Alex-ID: agm013201768 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
VSeO5
Alex-ID
agm013201768
Elements
3
Sites
28
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
400.54
ų
Cell a
5.2542
Å
Cell b
6.7033
Å
Cell c
11.3724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSeO5
V
4.00 · 14.3%
Se
4.00 · 14.3%
O
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.6406
eV/atom
Corrected total energy
-195.5368
eV
Raw total energy
-174.7630
eV

Electronic Structure

Indirect band gap
1.5450
eV
Direct band gap
1.6437
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_79_spg19

Decomposition

V2Se2O9 V2Se2O11

Computed at

2024-12-28 23:29:04

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: agm013201768).

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 agm013201768
data_agm013201768
_cell_length_a     5.25418
_cell_length_b     6.70335
_cell_length_c     11.37244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.54415
_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 0.26459 0.59331 0.55753 1.00000
  V2 V 0.73541 0.09331 0.94247 1.00000
  V3 V 0.23541 0.40669 0.05753 1.00000
  V4 V 0.76459 0.90669 0.44247 1.00000
  Se1 Se 0.23394 0.22125 0.34309 1.00000
  Se2 Se 0.73394 0.27875 0.65691 1.00000
  Se3 Se 0.76606 0.72125 0.15691 1.00000
  Se4 Se 0.26606 0.77875 0.84309 1.00000
  O1 O 0.25212 0.45055 0.39909 1.00000
  O2 O 0.46844 0.21674 0.97893 1.00000
  O3 O 0.18209 0.76170 0.70176 1.00000
  O4 O 0.24788 0.54945 0.89909 1.00000
  O5 O 0.93275 0.13595 0.35167 1.00000
  O6 O 0.56725 0.86405 0.85167 1.00000
  O7 O 0.92901 0.43601 0.59006 1.00000
  O8 O 0.75212 0.04945 0.60091 1.00000
  O9 O 0.43275 0.36405 0.64833 1.00000
  O10 O 0.68209 0.73830 0.29824 1.00000
  O11 O 0.03156 0.78326 0.47893 1.00000
  O12 O 0.81791 0.26170 0.79824 1.00000
  O13 O 0.74788 0.95055 0.10091 1.00000
  O14 O 0.57099 0.56399 0.09006 1.00000
  O15 O 0.07099 0.93601 0.90994 1.00000
  O16 O 0.06725 0.63595 0.14833 1.00000
  O17 O 0.42901 0.06399 0.40994 1.00000
  O18 O 0.53156 0.71674 0.52107 1.00000
  O19 O 0.96844 0.28326 0.02107 1.00000
  O20 O 0.31791 0.23830 0.20176 1.00000
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