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Sr6GaSi2

Alexandria ALEX

Alex-ID: agm005695585 · Space group: Immm (#71)

Basic Information

Formula
Sr6GaSi2
Alex-ID
agm005695585
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
648.23
ų
Cell a
9.4516
Å
Cell b
9.4516
Å
Cell c
9.4516
Å
α angle
106.48
°
β angle
109.59
°
γ angle
112.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6GaSi2
Sr
12.00 · 66.7%
Ga
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-53.0024
eV
Raw total energy
-53.0024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4688
Total magnetisation
2.2304
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Sr2Si Sr8Ga7 Sr

Computed at

2023-07-09 14:00:47.378131

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: agm005695585).

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 agm005695585
data_agm005695585
_cell_length_a     9.45158
_cell_length_b     9.45158
_cell_length_c     9.45158
_cell_angle_alpha  106.47992
_cell_angle_beta   109.58670
_cell_angle_gamma  112.40108
_cell_volume       648.23389
_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 0.55347 0.72777 0.82570 1.00000
  Sr2 Sr 0.44652 0.27223 0.17430 1.00000
  Sr3 Sr 0.09793 0.27223 0.82570 1.00000
  Sr4 Sr 0.90207 0.72777 0.17430 1.00000
  Sr5 Sr 0.81245 0.75223 0.56467 1.00000
  Sr6 Sr 0.18755 0.24777 0.43533 1.00000
  Sr7 Sr 0.18755 0.75223 0.93978 1.00000
  Sr8 Sr 0.81245 0.24777 0.06022 1.00000
  Sr9 Sr 0.67793 0.34188 0.66395 1.00000
  Sr10 Sr 0.32207 0.65812 0.33605 1.00000
  Sr11 Sr 0.32207 0.98602 0.66395 1.00000
  Sr12 Sr 0.67793 0.01398 0.33605 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.39312 0.89312 1.00000
  Si2 Si 0.50000 0.60688 0.10688 1.00000
  Si3 Si 0.67662 0.00000 0.67662 1.00000
  Si4 Si 0.32338 1.00000 0.32338 1.00000
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