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NaSr3SbO6

Alexandria ALEX

Alex-ID: agm003228909 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
NaSr3SbO6
Alex-ID
agm003228909
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
330.78
ų
Cell a
6.9174
Å
Cell b
6.9174
Å
Cell c
6.9174
Å
α angle
91.20
°
β angle
91.20
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr3SbO6
Na
2.00 · 9.1%
Sr
6.00 · 27.3%
Sb
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7398
eV/atom
Corrected total energy
-140.7939
eV
Raw total energy
-132.3664
eV

Electronic Structure

Indirect band gap
2.9103
eV
Direct band gap
3.1240
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

NaSr3SbO6

Computed at

2021-12-10 05:20:38.169398

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: agm003228909).

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 agm003228909
data_agm003228909
_cell_length_a     6.91738
_cell_length_b     6.91738
_cell_length_c     6.91738
_cell_angle_alpha  91.19552
_cell_angle_beta   91.19552
_cell_angle_gamma  91.19553
_cell_volume       330.77833
_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
  Na1 Na 0.75000 0.75000 0.75000 1.00000
  Na2 Na 0.25000 0.25000 0.25000 1.00000
  Sr1 Sr 0.09967 0.75000 0.40033 1.00000
  Sr2 Sr 0.40033 0.09967 0.75000 1.00000
  Sr3 Sr 0.25000 0.59967 0.90033 1.00000
  Sr4 Sr 0.90033 0.25000 0.59967 1.00000
  Sr5 Sr 0.59967 0.90033 0.25000 1.00000
  Sr6 Sr 0.75000 0.40033 0.09967 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07300 0.27995 0.94581 1.00000
  O2 O 0.94581 0.07300 0.27995 1.00000
  O3 O 0.27995 0.94581 0.07300 1.00000
  O4 O 0.42700 0.55419 0.22005 1.00000
  O5 O 0.22005 0.42700 0.55419 1.00000
  O6 O 0.55419 0.22005 0.42700 1.00000
  O7 O 0.92700 0.72005 0.05419 1.00000
  O8 O 0.05419 0.92700 0.72005 1.00000
  O9 O 0.72005 0.05419 0.92700 1.00000
  O10 O 0.57300 0.44581 0.77995 1.00000
  O11 O 0.44581 0.77995 0.57300 1.00000
  O12 O 0.77995 0.57300 0.44581 1.00000
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