Sr5(SiSb3)2

Alexandria ALEX

Alex-ID: agm005648980 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Sr5(SiSb3)2

Alex-ID

agm005648980

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

869.60

Å³

Cell a

4.4549

Cell b

12.6368

Cell c

15.4471

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5(SiSb3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0979

eV/atom

Formation energy

-0.6550

eV/atom

Corrected total energy

-105.0870

Raw total energy

-105.0870

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0137

DOS at Fermi level

3.7309

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

Sr2Sb3 Si SrSb

Computed at

2023-06-20 20:36:37.952003

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: agm005648980).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648980
data_agm005648980
_cell_length_a     4.45489
_cell_length_b     12.63676
_cell_length_c     15.44713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       869.60252
_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 0.50000 0.33354 0.49453 1.00000
  Sr2 Sr 0.50000 0.66646 0.50547 1.00000
  Sr3 Sr 0.50000 0.83354 0.00547 1.00000
  Sr4 Sr 0.50000 0.16646 0.99453 1.00000
  Sr5 Sr 0.50000 0.57264 0.24914 1.00000
  Sr6 Sr 0.50000 0.42736 0.75086 1.00000
  Sr7 Sr 0.50000 0.07264 0.25086 1.00000
  Sr8 Sr 0.50000 0.92736 0.74914 1.00000
  Sr9 Sr 0.50000 0.50000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.32357 0.28397 1.00000
  Si2 Si 0.00000 0.67643 0.71603 1.00000
  Si3 Si 0.00000 0.82357 0.21603 1.00000
  Si4 Si 0.00000 0.17643 0.78397 1.00000
  Sb1 Sb 0.00000 0.16191 0.39829 1.00000
  Sb2 Sb 0.00000 0.83809 0.60171 1.00000
  Sb3 Sb 0.00000 0.66191 0.10171 1.00000
  Sb4 Sb 0.00000 0.33809 0.89829 1.00000
  Sb5 Sb 0.50000 0.32058 0.17773 1.00000
  Sb6 Sb 0.50000 0.67942 0.82227 1.00000
  Sb7 Sb 0.50000 0.82058 0.32227 1.00000
  Sb8 Sb 0.50000 0.17942 0.67773 1.00000
  Sb9 Sb 0.00000 0.48612 0.39348 1.00000
  Sb10 Sb 0.00000 0.51388 0.60652 1.00000
  Sb11 Sb 0.00000 0.98612 0.10652 1.00000
  Sb12 Sb 0.00000 0.01388 0.89348 1.00000

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