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SrSbO3

Alexandria ALEX

Alex-ID: agm003717543 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrSbO3
Alex-ID
agm003717543
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
294.11
ų
Cell a
5.9195
Å
Cell b
5.9195
Å
Cell c
8.3935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSbO3
Sr
4.00 · 20.0%
Sb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-2.4233
eV/atom
Corrected total energy
-131.2123
eV
Raw total energy
-122.7848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0798
eV
DOS at Fermi level
1.9346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5868_spg63

Decomposition

Sr4Sb2O9 Sr2Sb2O7 Sb

Computed at

2022-05-01 03:50:01.346911

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: agm003717543).

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 agm003717543
data_agm003717543
_cell_length_a     5.91951
_cell_length_b     5.91951
_cell_length_c     8.39346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.60871
_cell_volume       294.10532
_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 0.98633 0.98633 0.25000 1.00000
  Sr2 Sr 0.01367 0.01367 0.75000 1.00000
  Sr3 Sr 0.49222 0.49222 0.25000 1.00000
  Sr4 Sr 0.50778 0.50778 0.75000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.95708 0.55296 0.25000 1.00000
  O2 O 0.04292 0.44704 0.75000 1.00000
  O3 O 0.44704 0.04292 0.75000 1.00000
  O4 O 0.55296 0.95708 0.25000 1.00000
  O5 O 0.21007 0.21007 0.45446 1.00000
  O6 O 0.78993 0.78993 0.95446 1.00000
  O7 O 0.78993 0.78993 0.54554 1.00000
  O8 O 0.21007 0.21007 0.04554 1.00000
  O9 O 0.29321 0.70679 0.00000 1.00000
  O10 O 0.70679 0.29321 0.50000 1.00000
  O11 O 0.70679 0.29321 0.00000 1.00000
  O12 O 0.29321 0.70679 0.50000 1.00000
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