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Ga2Ag6Sn

Alexandria ALEX

Alex-ID: agm005709102 · Space group: C2/c (#15)

Basic Information

Formula
Ga2Ag6Sn
Alex-ID
agm005709102
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
340.28
ų
Cell a
4.5187
Å
Cell b
9.7140
Å
Cell c
9.7140
Å
α angle
54.81
°
β angle
78.97
°
γ angle
78.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ag6Sn
Ga
4.00 · 22.2%
Ag
12.00 · 66.7%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-53.9697
eV
Raw total energy
-53.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0691
eV
DOS at Fermi level
5.0468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1999_spg15

Decomposition

Ga4Ag3 Ag3Sn GaAg3

Computed at

2023-07-07 04:45:23.552731

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: agm005709102).

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 agm005709102
data_agm005709102
_cell_length_a     4.51871
_cell_length_b     9.71400
_cell_length_c     9.71399
_cell_angle_alpha  54.81094
_cell_angle_beta   78.96701
_cell_angle_gamma  78.96700
_cell_volume       340.27929
_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 0.36584 0.47171 0.81713 1.00000
  Ga2 Ga 0.13416 0.18287 0.52829 1.00000
  Ga3 Ga 0.63416 0.52829 0.18287 1.00000
  Ga4 Ga 0.86584 0.81713 0.47171 1.00000
  Ag1 Ag 0.43767 0.66876 0.45147 1.00000
  Ag2 Ag 0.06233 0.54853 0.33124 1.00000
  Ag3 Ag 0.56233 0.33124 0.54853 1.00000
  Ag4 Ag 0.93767 0.45147 0.66876 1.00000
  Ag5 Ag 0.69194 0.14970 0.37869 1.00000
  Ag6 Ag 0.80806 0.62131 0.85030 1.00000
  Ag7 Ag 0.30806 0.85030 0.62131 1.00000
  Ag8 Ag 0.19194 0.37869 0.14970 1.00000
  Ag9 Ag 0.22335 0.74931 0.96299 1.00000
  Ag10 Ag 0.27665 0.03701 0.25069 1.00000
  Ag11 Ag 0.77665 0.25069 0.03701 1.00000
  Ag12 Ag 0.72335 0.96299 0.74931 1.00000
  Sn1 Sn 0.25000 0.11316 0.88684 1.00000
  Sn2 Sn 0.75000 0.88684 0.11316 1.00000
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