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Sr5Si2Ge5

Alexandria ALEX

Alex-ID: agm005659644 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Si2Ge5
Alex-ID
agm005659644
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.06
ų
Cell a
4.0360
Å
Cell b
8.3679
Å
Cell c
10.2340
Å
α angle
94.36
°
β angle
78.63
°
γ angle
76.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Si2Ge5
Sr
5.00 · 41.7%
Si
2.00 · 16.7%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.4478
eV/atom
Corrected total energy
-47.7543
eV
Raw total energy
-47.7543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
6.4757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

SrSi2 SrGe2 SrGe

Computed at

2023-06-19 07:21:25.963627

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: agm005659644).

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 agm005659644
data_agm005659644
_cell_length_a     4.03600
_cell_length_b     8.36788
_cell_length_c     10.23402
_cell_angle_alpha  94.36260
_cell_angle_beta   78.62758
_cell_angle_gamma  76.04497
_cell_volume       326.05707
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.39325 0.29697 0.91652 1.00000
  Sr3 Sr 0.30145 0.07508 0.32203 1.00000
  Sr4 Sr 0.69855 0.92492 0.67797 1.00000
  Sr5 Sr 0.60675 0.70303 0.08348 1.00000
  Si1 Si 0.86315 0.51884 0.75487 1.00000
  Si2 Si 0.13685 0.48116 0.24513 1.00000
  Ge1 Ge 0.93749 0.76106 0.36396 1.00000
  Ge2 Ge 0.24394 0.68649 0.82564 1.00000
  Ge3 Ge 0.75606 0.31351 0.17436 1.00000
  Ge4 Ge 0.06251 0.23894 0.63604 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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