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Sr3VO6

Alexandria ALEX

Alex-ID: agm006033736 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr3VO6
Alex-ID
agm006033736
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
346.08
ų
Cell a
5.5414
Å
Cell b
8.0040
Å
Cell c
8.0040
Å
α angle
102.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3VO6
Sr
6.00 · 30.0%
V
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-2.8908
eV/atom
Corrected total energy
-145.6879
eV
Raw total energy
-133.8964
eV

Electronic Structure

Indirect band gap
0.2456
eV
Direct band gap
0.2460
eV
DOS at Fermi level
1.5919
Total magnetisation
2.0122
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

Sr3O5 Sr3V2O8 SrO

Computed at

2023-09-19 15:31:10

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: agm006033736).

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 agm006033736
data_agm006033736
_cell_length_a     5.54136
_cell_length_b     8.00404
_cell_length_c     8.00403
_cell_angle_alpha  102.87353
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.08148
_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
  Sr1 Sr 0.47811 0.91394 0.69616 1.00000
  Sr2 Sr 0.97811 0.69616 0.91394 1.00000
  Sr3 Sr 0.44277 0.39744 0.60256 1.00000
  Sr4 Sr 0.94277 0.60256 0.39744 1.00000
  Sr5 Sr 0.97811 0.08606 0.30384 1.00000
  Sr6 Sr 0.47811 0.30384 0.08606 1.00000
  V1 V 0.02243 0.19542 0.80458 1.00000
  V2 V 0.52243 0.80458 0.19542 1.00000
  O1 O 0.21050 0.67357 0.65165 1.00000
  O2 O 0.71050 0.65165 0.67357 1.00000
  O3 O 0.15395 0.39578 0.88287 1.00000
  O4 O 0.65395 0.88287 0.39578 1.00000
  O5 O 0.12930 0.06447 0.93553 1.00000
  O6 O 0.70573 0.20507 0.79493 1.00000
  O7 O 0.20573 0.79493 0.20507 1.00000
  O8 O 0.62930 0.93553 0.06447 1.00000
  O9 O 0.15395 0.11713 0.60422 1.00000
  O10 O 0.65395 0.60422 0.11713 1.00000
  O11 O 0.21050 0.34835 0.32643 1.00000
  O12 O 0.71050 0.32643 0.34835 1.00000
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