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Sr5SnSb2

Alexandria ALEX

Alex-ID: agm040488943 · Space group: Pbam (#55)

Basic Information

Formula
Sr5SnSb2
Alex-ID
agm040488943
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
615.70
ų
Cell a
5.1184
Å
Cell b
8.5202
Å
Cell c
14.1185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5SnSb2
Sr
10.00 · 62.5%
Sn
2.00 · 12.5%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.8540
eV/atom
Corrected total energy
-55.0540
eV
Raw total energy
-55.0540
eV

Electronic Structure

Indirect band gap
0.2586
eV
Direct band gap
0.2605
eV
DOS at Fermi level
1.6665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_380_spg55

Decomposition

Sr3Sb2 Sr2Sn

Computed at

2025-03-13 01:09:16

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: agm040488943).

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 agm040488943
data_agm040488943
_cell_length_a     5.11841
_cell_length_b     8.52016
_cell_length_c     14.11847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       615.70229
_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 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.32234 0.70777 1.00000
  Sr4 Sr 0.50000 0.67766 0.29223 1.00000
  Sr5 Sr 0.50000 0.17766 0.20777 1.00000
  Sr6 Sr 0.50000 0.82234 0.79223 1.00000
  Sr7 Sr 0.00000 0.16561 0.90368 1.00000
  Sr8 Sr 0.00000 0.83439 0.09632 1.00000
  Sr9 Sr 0.00000 0.33439 0.40368 1.00000
  Sr10 Sr 0.00000 0.66561 0.59632 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.04280 0.66838 1.00000
  Sb2 Sb 0.00000 0.95720 0.33162 1.00000
  Sb3 Sb 0.00000 0.45720 0.16838 1.00000
  Sb4 Sb 0.00000 0.54280 0.83162 1.00000
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