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Sr3Sn3Ge2

Alexandria ALEX

Alex-ID: agm009587607 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3Sn3Ge2
Alex-ID
agm009587607
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
480.45
ų
Cell a
6.4351
Å
Cell b
6.4351
Å
Cell c
16.3219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sn3Ge2
Sr
6.00 · 37.5%
Sn
6.00 · 37.5%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.4660
eV/atom
Corrected total energy
-60.0799
eV
Raw total energy
-60.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
7.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

SrSn SrGe2 Sr3Sn5

Computed at

2024-03-25 23:33:58.010026

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: agm009587607).

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 agm009587607
data_agm009587607
_cell_length_a     6.43513
_cell_length_b     6.43513
_cell_length_c     16.32191
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.69833
_cell_volume       480.44730
_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 0.55302 0.44698 0.88613 1.00000
  Sr2 Sr 0.44698 0.55302 0.38613 1.00000
  Sr3 Sr 0.55302 0.44698 0.61387 1.00000
  Sr4 Sr 0.44698 0.55302 0.11387 1.00000
  Sr5 Sr 0.82465 0.17535 0.75000 1.00000
  Sr6 Sr 0.17535 0.82465 0.25000 1.00000
  Sn1 Sn 0.86541 0.13459 0.96697 1.00000
  Sn2 Sn 0.13459 0.86541 0.46697 1.00000
  Sn3 Sn 0.86541 0.13459 0.53303 1.00000
  Sn4 Sn 0.13459 0.86541 0.03303 1.00000
  Sn5 Sn 0.10887 0.89113 0.75000 1.00000
  Sn6 Sn 0.89113 0.10887 0.25000 1.00000
  Ge1 Ge 0.73177 0.26823 0.38654 1.00000
  Ge2 Ge 0.26823 0.73177 0.88654 1.00000
  Ge3 Ge 0.73177 0.26823 0.11346 1.00000
  Ge4 Ge 0.26823 0.73177 0.61346 1.00000
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