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Sr5Sb2SO

Alexandria ALEX

Alex-ID: agm005173099 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr5Sb2SO
Alex-ID
agm005173099
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
281.32
ų
Cell a
4.9056
Å
Cell b
4.9056
Å
Cell c
11.6902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Sb2SO
Sr
5.00 · 55.6%
Sb
2.00 · 22.2%
S
1.00 · 11.1%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.7923
eV/atom
Corrected total energy
-41.9086
eV
Raw total energy
-40.5428
eV

Electronic Structure

Indirect band gap
1.0069
eV
Direct band gap
1.0069
eV
DOS at Fermi level
-0.0056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Sr4Sb2O SrS

Computed at

2023-01-17 17:53:29.360434

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: agm005173099).

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 agm005173099
data_agm005173099
_cell_length_a     4.90558
_cell_length_b     4.90558
_cell_length_c     11.69020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.32120
_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 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.75394 1.00000
  Sr4 Sr 0.00000 0.00000 0.24606 1.00000
  Sr5 Sr 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.29042 1.00000
  Sb2 Sb 0.50000 0.50000 0.70958 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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