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Sr7Si3

Alexandria ALEX

Alex-ID: agm007808051 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Sr7Si3
Alex-ID
agm007808051
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
757.78
ų
Cell a
11.0699
Å
Cell b
11.0699
Å
Cell c
7.1405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7Si3
Sr
14.00 · 70.0%
Si
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.2761
eV/atom
Corrected total energy
-61.7139
eV
Raw total energy
-61.7139
eV

Electronic Structure

Indirect band gap
0.2765
eV
Direct band gap
0.3328
eV
DOS at Fermi level
-0.0151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_71_spg36

Decomposition

Sr2Si Sr

Computed at

2024-05-05 14:31:44.464300

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: agm007808051).

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 agm007808051
data_agm007808051
_cell_length_a     11.06986
_cell_length_b     11.06986
_cell_length_c     7.14053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       757.78409
_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 0.66667 0.33333 0.81998 1.00000
  Sr2 Sr 0.33333 0.66667 0.31998 1.00000
  Sr3 Sr 0.86938 0.13062 0.06798 1.00000
  Sr4 Sr 0.86938 0.73876 0.06798 1.00000
  Sr5 Sr 0.26124 0.13062 0.06798 1.00000
  Sr6 Sr 0.13062 0.86938 0.56798 1.00000
  Sr7 Sr 0.13062 0.26124 0.56798 1.00000
  Sr8 Sr 0.73876 0.86938 0.56798 1.00000
  Sr9 Sr 0.45990 0.54010 0.88378 1.00000
  Sr10 Sr 0.45990 0.91980 0.88378 1.00000
  Sr11 Sr 0.08020 0.54010 0.88378 1.00000
  Sr12 Sr 0.54010 0.45990 0.38378 1.00000
  Sr13 Sr 0.54010 0.08020 0.38378 1.00000
  Sr14 Sr 0.91980 0.45990 0.38378 1.00000
  Si1 Si 0.18403 0.81597 0.13891 1.00000
  Si2 Si 0.18403 0.36805 0.13891 1.00000
  Si3 Si 0.63195 0.81597 0.13891 1.00000
  Si4 Si 0.81597 0.18403 0.63891 1.00000
  Si5 Si 0.81597 0.63195 0.63891 1.00000
  Si6 Si 0.36805 0.18403 0.63891 1.00000
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