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SrYTiSbO7

Alexandria ALEX

Alex-ID: agm011264030 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SrYTiSbO7
Alex-ID
agm011264030
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
286.97
ų
Cell a
7.4104
Å
Cell b
7.4104
Å
Cell c
7.4104
Å
α angle
120.13
°
β angle
120.23
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrYTiSbO7
Sr
2.00 · 9.1%
Y
2.00 · 9.1%
Ti
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-3.1642
eV/atom
Corrected total energy
-179.3667
eV
Raw total energy
-169.5347
eV

Electronic Structure

Indirect band gap
2.4748
eV
Direct band gap
2.4768
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Sr(SbO3)2 Y2TiO5 SrTiO3

Computed at

2024-05-05 04:08:50.889342

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: agm011264030).

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 agm011264030
data_agm011264030
_cell_length_a     7.41036
_cell_length_b     7.41036
_cell_length_c     7.41036
_cell_angle_alpha  120.12557
_cell_angle_beta   120.22851
_cell_angle_gamma  89.69366
_cell_volume       286.96670
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.39322 0.14322 0.25000 1.00000
  O2 O 0.60678 0.85678 0.75000 1.00000
  O3 O 0.32850 0.57850 0.75000 1.00000
  O4 O 0.93925 0.18925 0.75000 1.00000
  O5 O 0.91913 0.56844 0.74259 1.00000
  O6 O 0.32585 0.17654 0.75741 1.00000
  O7 O 0.91913 0.17654 0.35069 1.00000
  O8 O 0.32585 0.56844 0.14931 1.00000
  O9 O 0.67150 0.42150 0.25000 1.00000
  O10 O 0.06075 0.81075 0.25000 1.00000
  O11 O 0.08087 0.43156 0.25741 1.00000
  O12 O 0.67415 0.82346 0.24259 1.00000
  O13 O 0.08087 0.82346 0.64931 1.00000
  O14 O 0.67415 0.43156 0.85069 1.00000
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