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Sr2ThSbO6

Alexandria ALEX

Alex-ID: agm002299751 · Space group: C2/m (#12)

Basic Information

Formula
Sr2ThSbO6
Alex-ID
agm002299751
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.68
ų
Cell a
6.1352
Å
Cell b
6.1511
Å
Cell c
6.0702
Å
α angle
60.00
°
β angle
59.66
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ThSbO6
Sb
1.00 · 10.0%
O
6.00 · 60.0%
Th
1.00 · 10.0%
Sr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-3.0528
eV/atom
Corrected total energy
-75.2007
eV
Raw total energy
-70.9870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Sr4Sb2O9 SrO ThO2 Sb

Computed at

2018-10-18 11:38:30

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: agm002299751).

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 agm002299751
data_agm002299751
_cell_length_a     6.13519
_cell_length_b     6.15113
_cell_length_c     6.07015
_cell_angle_alpha  60.00162
_cell_angle_beta   59.65730
_cell_angle_gamma  60.09656
_cell_volume       161.67756
_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
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  O1 O 0.31823 0.67882 0.19640 1.00000
  O2 O 0.25917 0.84990 0.63213 1.00000
  O3 O 0.19301 0.32166 0.80324 1.00000
  O4 O 0.80699 0.67834 0.19676 1.00000
  O5 O 0.74083 0.15010 0.36787 1.00000
  O6 O 0.68177 0.32119 0.80360 1.00000
  Th1 Th 0.00000 1.00000 0.00000 1.00000
  Sr1 Sr 0.75180 0.72492 0.77119 1.00000
  Sr2 Sr 0.24820 0.27508 0.22881 1.00000
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