Navigation

HEAS Data Platform · Materials Science Database

SrGa2Si

Alexandria ALEX

Alex-ID: agm005692961 · Space group: Cmmm (#65)

Basic Information

Formula
SrGa2Si
Alex-ID
agm005692961
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.56
ų
Cell a
6.8150
Å
Cell b
6.8150
Å
Cell c
6.8150
Å
α angle
97.71
°
β angle
135.76
°
γ angle
98.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa2Si
Sr
2.00 · 25.0%
Ga
4.00 · 50.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2691
eV/atom
Formation energy
-0.1363
eV/atom
Corrected total energy
-27.4325
eV
Raw total energy
-27.4325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
4.4573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9599_spg65

Decomposition

Sr2Ga3Si SrGa4 Si

Computed at

2023-07-13 12:34:18.516552

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: agm005692961).

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 agm005692961
data_agm005692961
_cell_length_a     6.81503
_cell_length_b     6.81503
_cell_length_c     6.81503
_cell_angle_alpha  97.70711
_cell_angle_beta   135.76251
_cell_angle_gamma  98.59427
_cell_volume       204.55714
_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 0.00000 0.25000 0.25000 1.00000
  Sr2 Sr 0.00000 0.75000 0.75000 1.00000
  Ga1 Ga 0.99964 0.75004 0.24960 1.00000
  Ga2 Ga 0.00036 0.24996 0.75040 1.00000
  Ga3 Ga 0.49956 0.74996 0.74960 1.00000
  Ga4 Ga 0.50044 0.25004 0.25040 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
Get direct link