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SrVWO6

Alexandria ALEX

Alex-ID: agm005080972 · Space group: P4_2nm (#102)

Basic Information

Formula
SrVWO6
Alex-ID
agm005080972
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
235.51
ų
Cell a
4.9418
Å
Cell b
4.9418
Å
Cell c
9.6437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrVWO6
Sr
2.00 · 11.1%
V
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-2.4903
eV/atom
Corrected total energy
-151.8472
eV
Raw total energy
-131.3537
eV

Electronic Structure

Indirect band gap
1.5665
eV
Direct band gap
1.5665
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0177
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

V2WO6 Sr2V2O7 WO3 SrWO4

Computed at

2022-12-18 12:48:41.028377

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: agm005080972).

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 agm005080972
data_agm005080972
_cell_length_a     4.94178
_cell_length_b     4.94178
_cell_length_c     9.64374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.51110
_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 0.50000 0.50000 0.49438 1.00000
  Sr2 Sr 0.00000 0.00000 0.99438 1.00000
  V1 V 0.50000 0.50000 0.16262 1.00000
  V2 V 0.00000 0.00000 0.66262 1.00000
  W1 W 0.50000 0.50000 0.83472 1.00000
  W2 W 0.00000 0.00000 0.33472 1.00000
  O1 O 0.16650 0.83350 0.49845 1.00000
  O2 O 0.83350 0.16650 0.49845 1.00000
  O3 O 0.33350 0.33350 0.99845 1.00000
  O4 O 0.66650 0.66650 0.99845 1.00000
  O5 O 0.23238 0.76762 0.20314 1.00000
  O6 O 0.76762 0.23238 0.20314 1.00000
  O7 O 0.26762 0.26762 0.70314 1.00000
  O8 O 0.73238 0.73238 0.70314 1.00000
  O9 O 0.76679 0.23321 0.80255 1.00000
  O10 O 0.23321 0.76679 0.80255 1.00000
  O11 O 0.73321 0.73321 0.30255 1.00000
  O12 O 0.26679 0.26679 0.30255 1.00000
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