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Ga5Sn2

Alexandria ALEX

Alex-ID: agm005532069 · Space group: C2/m (#12)

Basic Information

Formula
Ga5Sn2
Alex-ID
agm005532069
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.61
ų
Cell a
3.9317
Å
Cell b
6.2145
Å
Cell c
8.4968
Å
α angle
54.45
°
β angle
90.00
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5Sn2
Ga
5.00 · 71.4%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
0.0755
eV/atom
Corrected total energy
-22.6239
eV
Raw total energy
-22.6239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_226_spg12

Decomposition

Sn Ga

Computed at

2023-05-29 16:14:10.756800

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: agm005532069).

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 agm005532069
data_agm005532069
_cell_length_a     3.93169
_cell_length_b     6.21447
_cell_length_c     8.49682
_cell_angle_alpha  54.44628
_cell_angle_beta   90.00000
_cell_angle_gamma  108.44142
_cell_volume       155.61144
_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
  Ga1 Ga 0.35704 0.71409 0.11414 1.00000
  Ga2 Ga 0.64296 0.28591 0.88586 1.00000
  Ga3 Ga 0.23522 0.47044 0.61886 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.76478 0.52956 0.38114 1.00000
  Sn1 Sn 0.07670 0.15340 0.19104 1.00000
  Sn2 Sn 0.92330 0.84660 0.80896 1.00000
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