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SrYVSbO6

Alexandria ALEX

Alex-ID: agm011645558 · Space group: P-1 (#2)

Basic Information

Formula
SrYVSbO6
Alex-ID
agm011645558
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.01
ų
Cell a
5.5471
Å
Cell b
5.9205
Å
Cell c
8.0710
Å
α angle
90.49
°
β angle
90.85
°
γ angle
89.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrYVSbO6
Sr
2.00 · 10.0%
Y
2.00 · 10.0%
V
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-2.8002
eV/atom
Corrected total energy
-158.2902
eV
Raw total energy
-146.4988
eV

Electronic Structure

Indirect band gap
0.4315
eV
Direct band gap
0.7069
eV
DOS at Fermi level
0.0023
Total magnetisation
4.0093
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Sr3V2O8 YVO3 Y3Sb5O12 Y2O3 Sb

Computed at

2024-05-31 22:27:35.720922

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: agm011645558).

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 agm011645558
data_agm011645558
_cell_length_a     5.54706
_cell_length_b     5.92052
_cell_length_c     8.07102
_cell_angle_alpha  90.48841
_cell_angle_beta   90.84778
_cell_angle_gamma  89.36267
_cell_volume       265.00959
_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 0.00923 0.05519 0.74628 1.00000
  Sr2 Sr 0.99077 0.94481 0.25372 1.00000
  Y1 Y 0.46829 0.56688 0.74520 1.00000
  Y2 Y 0.53171 0.43312 0.25480 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.79823 0.22994 0.05848 1.00000
  O2 O 0.69397 0.67297 0.44586 1.00000
  O3 O 0.20177 0.77006 0.94152 1.00000
  O4 O 0.30603 0.32703 0.55414 1.00000
  O5 O 0.70298 0.69231 0.06360 1.00000
  O6 O 0.81255 0.22346 0.44358 1.00000
  O7 O 0.29702 0.30769 0.93640 1.00000
  O8 O 0.18745 0.77654 0.55642 1.00000
  O9 O 0.58642 0.93907 0.76964 1.00000
  O10 O 0.87345 0.47535 0.76253 1.00000
  O11 O 0.41358 0.06093 0.23036 1.00000
  O12 O 0.12655 0.52465 0.23747 1.00000
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