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GaAg5Sn

Alexandria ALEX

Alex-ID: agm005751970 · Space group: C2/c (#15)

Basic Information

Formula
GaAg5Sn
Alex-ID
agm005751970
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.71
ų
Cell a
5.3980
Å
Cell b
7.9117
Å
Cell c
7.4190
Å
α angle
122.22
°
β angle
97.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAg5Sn
Ga
2.00 · 14.3%
Ag
10.00 · 71.4%
Sn
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-42.5210
eV
Raw total energy
-42.5210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0708
eV
DOS at Fermi level
4.2941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_383_spg15

Decomposition

Ga4Ag3 Ag3Sn GaAg3

Computed at

2023-07-14 05:07:03.781205

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: agm005751970).

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 agm005751970
data_agm005751970
_cell_length_a     5.39801
_cell_length_b     7.91170
_cell_length_c     7.41895
_cell_angle_alpha  122.22252
_cell_angle_beta   97.64284
_cell_angle_gamma  90.00000
_cell_volume       264.71212
_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 0.75000 0.25153 0.50000 1.00000
  Ga2 Ga 0.25000 0.74847 0.50000 1.00000
  Ag1 Ag 0.49405 0.78334 0.87015 1.00000
  Ag2 Ag 0.35454 0.95936 0.29822 1.00000
  Ag3 Ag 0.99405 0.58681 0.87015 1.00000
  Ag4 Ag 0.75000 0.60559 0.50000 1.00000
  Ag5 Ag 0.14546 0.16114 0.70178 1.00000
  Ag6 Ag 0.85454 0.83886 0.29822 1.00000
  Ag7 Ag 0.25000 0.39441 0.50000 1.00000
  Ag8 Ag 0.00595 0.41319 0.12985 1.00000
  Ag9 Ag 0.64546 0.04064 0.70178 1.00000
  Ag10 Ag 0.50595 0.21666 0.12985 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
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