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Sr7Sn3

Alexandria ALEX

Alex-ID: agm007808058 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Sr7Sn3
Alex-ID
agm007808058
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
848.30
ų
Cell a
11.7043
Å
Cell b
11.7043
Å
Cell c
7.1503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7Sn3
Sr
14.00 · 70.0%
Sn
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.4921
eV/atom
Corrected total energy
-57.5125
eV
Raw total energy
-57.5125
eV

Electronic Structure

Indirect band gap
0.1084
eV
Direct band gap
0.1916
eV
DOS at Fermi level
4.4210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Sr2Sn Sr

Computed at

2024-05-05 18:27:32.567620

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: agm007808058).

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 agm007808058
data_agm007808058
_cell_length_a     11.70434
_cell_length_b     11.70434
_cell_length_c     7.15033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       848.30161
_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 0.33333 0.66667 0.82729 1.00000
  Sr2 Sr 0.66667 0.33333 0.32729 1.00000
  Sr3 Sr 0.13171 0.26342 0.09089 1.00000
  Sr4 Sr 0.73658 0.86829 0.09089 1.00000
  Sr5 Sr 0.13171 0.86829 0.09089 1.00000
  Sr6 Sr 0.86829 0.73658 0.59089 1.00000
  Sr7 Sr 0.26342 0.13171 0.59089 1.00000
  Sr8 Sr 0.86829 0.13171 0.59089 1.00000
  Sr9 Sr 0.53976 0.07952 0.86625 1.00000
  Sr10 Sr 0.92048 0.46024 0.86625 1.00000
  Sr11 Sr 0.53976 0.46024 0.86625 1.00000
  Sr12 Sr 0.46024 0.92048 0.36625 1.00000
  Sr13 Sr 0.07952 0.53976 0.36625 1.00000
  Sr14 Sr 0.46024 0.53976 0.36625 1.00000
  Sn1 Sn 0.81597 0.63193 0.13109 1.00000
  Sn2 Sn 0.36807 0.18403 0.13109 1.00000
  Sn3 Sn 0.81597 0.18403 0.13109 1.00000
  Sn4 Sn 0.18403 0.36807 0.63109 1.00000
  Sn5 Sn 0.63193 0.81597 0.63109 1.00000
  Sn6 Sn 0.18403 0.81597 0.63109 1.00000
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