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SrSiGe

Alexandria ALEX

Alex-ID: agm005603580 · Space group: Immm (#71)

Basic Information

Formula
SrSiGe
Alex-ID
agm005603580
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.00
ų
Cell a
3.9821
Å
Cell b
6.5141
Å
Cell c
6.5141
Å
α angle
82.01
°
β angle
72.20
°
γ angle
72.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSiGe
Sr
2.00 · 33.3%
Si
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.3915
eV/atom
Corrected total energy
-25.8086
eV
Raw total energy
-25.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1461
eV
DOS at Fermi level
1.7540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2306_spg44

Decomposition

SrSi2 SrGe2

Computed at

2023-06-18 11:03:28.510437

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: agm005603580).

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 agm005603580
data_agm005603580
_cell_length_a     3.98208
_cell_length_b     6.51414
_cell_length_c     6.51414
_cell_angle_alpha  82.00833
_cell_angle_beta   72.20276
_cell_angle_gamma  72.20277
_cell_volume       152.99573
_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 0.73348 0.26652 0.26652 1.00000
  Sr2 Sr 0.26652 0.73348 0.73348 1.00000
  Si1 Si 0.50000 0.86470 0.13530 1.00000
  Si2 Si 0.50000 0.13530 0.86470 1.00000
  Ge1 Ge 1.00000 0.29721 0.70279 1.00000
  Ge2 Ge 0.00000 0.70279 0.29721 1.00000
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