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Sr2SnSbO6

Alexandria ALEX

Alex-ID: agm011490219 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2SnSbO6
Alex-ID
agm011490219
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
285.54
ų
Cell a
5.8993
Å
Cell b
5.8421
Å
Cell c
10.1358
Å
α angle
54.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SnSbO6
Sr
4.00 · 20.0%
Sn
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-2.5285
eV/atom
Corrected total energy
-133.0766
eV
Raw total energy
-124.6491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Sr3Sn2O7 SrSnO3 Sr2Sb2O7 Sb

Computed at

2024-05-15 05:34:41.286595

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: agm011490219).

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 agm011490219
data_agm011490219
_cell_length_a     5.89933
_cell_length_b     5.84209
_cell_length_c     10.13583
_cell_angle_alpha  54.82511
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.53750
_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 0.53420 0.75805 0.75004 1.00000
  Sr2 Sr 0.46580 0.24195 0.24996 1.00000
  Sr3 Sr 0.03420 0.24195 0.74996 1.00000
  Sr4 Sr 0.96580 0.75805 0.25004 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21727 0.17181 0.04042 1.00000
  O2 O 0.71727 0.82819 0.45958 1.00000
  O3 O 0.78273 0.82819 0.95958 1.00000
  O4 O 0.28273 0.17181 0.54042 1.00000
  O5 O 0.71327 0.24348 0.03975 1.00000
  O6 O 0.21327 0.75652 0.46025 1.00000
  O7 O 0.28673 0.75652 0.96025 1.00000
  O8 O 0.78673 0.24348 0.53975 1.00000
  O9 O 0.97972 0.67635 0.74782 1.00000
  O10 O 0.47972 0.32365 0.75218 1.00000
  O11 O 0.02028 0.32365 0.25218 1.00000
  O12 O 0.52028 0.67635 0.24782 1.00000
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