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Sr5Ga2Sn5

Alexandria ALEX

Alex-ID: agm005651426 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Ga2Sn5
Alex-ID
agm005651426
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.43
ų
Cell a
4.6183
Å
Cell b
8.8361
Å
Cell c
10.1529
Å
α angle
86.64
°
β angle
76.85
°
γ angle
74.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Ga2Sn5
Sr
5.00 · 41.7%
Ga
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.5329
eV/atom
Corrected total energy
-40.9152
eV
Raw total energy
-40.9152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
5.1705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

SrGaSn SrSn

Computed at

2023-06-18 23:49:49.498236

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: agm005651426).

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 agm005651426
data_agm005651426
_cell_length_a     4.61827
_cell_length_b     8.83607
_cell_length_c     10.15285
_cell_angle_alpha  86.64478
_cell_angle_beta   76.85375
_cell_angle_gamma  74.85096
_cell_volume       389.43201
_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 0.38869 0.29799 0.92463 1.00000
  Sr3 Sr 0.29648 0.07641 0.33062 1.00000
  Sr4 Sr 0.70352 0.92359 0.66938 1.00000
  Sr5 Sr 0.61131 0.70201 0.07537 1.00000
  Ga1 Ga 0.86377 0.52237 0.75009 1.00000
  Ga2 Ga 0.13623 0.47763 0.24991 1.00000
  Sn1 Sn 0.94394 0.77934 0.33278 1.00000
  Sn2 Sn 0.25006 0.68566 0.81421 1.00000
  Sn3 Sn 0.74994 0.31434 0.18579 1.00000
  Sn4 Sn 0.05606 0.22066 0.66722 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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