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YAg3Sn2

Alexandria ALEX

Alex-ID: agm040035482 · Space group: C2/m (#12)

Basic Information

Formula
YAg3Sn2
Alex-ID
agm040035482
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.93
ų
Cell a
4.7255
Å
Cell b
8.7630
Å
Cell c
10.0701
Å
α angle
95.63
°
β angle
90.10
°
γ angle
105.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAg3Sn2
Y
3.00 · 16.7%
Ag
9.00 · 50.0%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.2769
eV/atom
Corrected total energy
-74.0524
eV
Raw total energy
-74.0524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
6.0386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4673_spg12

Decomposition

Y2Sn5 Ag3Sn YAgSn

Computed at

2025-04-14 14:59:07

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: agm040035482).

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 agm040035482
data_agm040035482
_cell_length_a     4.72550
_cell_length_b     8.76305
_cell_length_c     10.07011
_cell_angle_alpha  95.63400
_cell_angle_beta   90.09791
_cell_angle_gamma  105.90230
_cell_volume       398.92683
_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
  Y1 Y 0.79743 0.59414 0.76847 1.00000
  Y2 Y 0.20257 0.40586 0.23153 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.02028 0.04053 0.34139 1.00000
  Ag2 Ag 0.97972 0.95947 0.65861 1.00000
  Ag3 Ag 0.86092 0.71446 0.41692 1.00000
  Ag4 Ag 0.13908 0.28554 0.58308 1.00000
  Ag5 Ag 0.39860 0.78911 0.26490 1.00000
  Ag6 Ag 0.60140 0.21089 0.73510 1.00000
  Ag7 Ag 0.50000 0.00000 0.50000 1.00000
  Ag8 Ag 0.65902 0.31932 0.01409 1.00000
  Ag9 Ag 0.34098 0.68068 0.98591 1.00000
  Sn1 Sn 0.82384 0.64511 0.12757 1.00000
  Sn2 Sn 0.17616 0.35489 0.87243 1.00000
  Sn3 Sn 0.55742 0.11454 0.20548 1.00000
  Sn4 Sn 0.44258 0.88546 0.79452 1.00000
  Sn5 Sn 0.67787 0.36133 0.45613 1.00000
  Sn6 Sn 0.32213 0.63867 0.54387 1.00000
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