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Sr7(SbO)2

Alexandria ALEX

Alex-ID: agm003322073 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr7(SbO)2
Alex-ID
agm003322073
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
511.33
ų
Cell a
8.8256
Å
Cell b
8.0800
Å
Cell c
8.8256
Å
α angle
90.07
°
β angle
54.34
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7(SbO)2
Sr
7.00 · 63.6%
Sb
2.00 · 18.2%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3805
eV/atom
Formation energy
-1.2465
eV/atom
Corrected total energy
-43.6997
eV
Raw total energy
-42.2951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
2.9891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_429_spg12

Decomposition

Sr4Sb2O Sr SrO

Computed at

2022-01-29 15:19:12.739951

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: agm003322073).

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 agm003322073
data_agm003322073
_cell_length_a     8.82561
_cell_length_b     8.07996
_cell_length_c     8.82561
_cell_angle_alpha  90.07277
_cell_angle_beta   54.33690
_cell_angle_gamma  89.92723
_cell_volume       511.32693
_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 0.00061 0.24139 0.50019 1.00000
  Sr2 Sr 0.50019 0.75861 0.00061 1.00000
  Sr3 Sr 0.99939 0.75861 0.49981 1.00000
  Sr4 Sr 0.49981 0.24139 0.99939 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Sr6 Sr 0.49988 0.79141 0.50012 1.00000
  Sr7 Sr 0.50012 0.20859 0.49988 1.00000
  Sb1 Sb 0.65744 0.50000 0.65744 1.00000
  Sb2 Sb 0.34256 0.50000 0.34256 1.00000
  O1 O 0.70403 0.99934 0.29597 1.00000
  O2 O 0.29597 0.00066 0.70403 1.00000
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