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Sr2Ga5Sn

Alexandria ALEX

Alex-ID: agm005991470 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2Ga5Sn
Alex-ID
agm005991470
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
390.59
ų
Cell a
4.9925
Å
Cell b
8.8573
Å
Cell c
9.2059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ga5Sn
Sr
4.00 · 25.0%
Ga
10.00 · 62.5%
Sn
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.4135
eV/atom
Corrected total energy
-51.6730
eV
Raw total energy
-51.6730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
4.7584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

SrGaSn SrGa4

Computed at

2023-08-25 06:26:24

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: agm005991470).

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 agm005991470
data_agm005991470
_cell_length_a     4.99253
_cell_length_b     8.85731
_cell_length_c     9.20595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.36951
_cell_volume       390.58852
_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 0.80253 0.60506 0.75000 1.00000
  Sr2 Sr 0.19747 0.39494 0.25000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.18643 0.37285 0.89380 1.00000
  Ga2 Ga 0.81357 0.62715 0.10620 1.00000
  Ga3 Ga 0.18643 0.37285 0.60620 1.00000
  Ga4 Ga 0.81357 0.62715 0.39380 1.00000
  Ga5 Ga 0.34038 0.68077 0.98388 1.00000
  Ga6 Ga 0.65962 0.31923 0.01612 1.00000
  Ga7 Ga 0.34038 0.68077 0.51612 1.00000
  Ga8 Ga 0.65962 0.31923 0.48388 1.00000
  Ga9 Ga 0.60670 0.21340 0.75000 1.00000
  Ga10 Ga 0.39330 0.78660 0.25000 1.00000
  Sn1 Sn 0.44545 0.89090 0.75000 1.00000
  Sn2 Sn 0.55455 0.10910 0.25000 1.00000
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