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Sm3Ag6Sn5

Alexandria ALEX

Alex-ID: agm017014640 · Space group: Immm (#71)

Basic Information

Formula
Sm3Ag6Sn5
Alex-ID
agm017014640
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
325.63
ų
Cell a
8.8547
Å
Cell b
8.8547
Å
Cell c
8.8547
Å
α angle
149.79
°
β angle
108.11
°
γ angle
79.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ag6Sn5
Sm
3.00 · 21.4%
Ag
6.00 · 42.9%
Sn
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.3965
eV/atom
Corrected total energy
-56.8427
eV
Raw total energy
-56.8427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

Sm3(AgSn)4 Ag3Sn Sm3Sn7

Computed at

2025-03-02 06:20:46

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: agm017014640).

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 agm017014640
data_agm017014640
_cell_length_a     8.85472
_cell_length_b     8.85472
_cell_length_c     8.85472
_cell_angle_alpha  149.78797
_cell_angle_beta   108.10976
_cell_angle_gamma  79.92091
_cell_volume       325.62664
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.30270 0.80270 0.50000 1.00000
  Sm3 Sm 0.69730 0.19730 0.50000 1.00000
  Ag1 Ag 0.68578 0.00000 0.68578 1.00000
  Ag2 Ag 0.31422 0.00000 0.31422 1.00000
  Ag3 Ag 0.42080 0.63738 0.78342 1.00000
  Ag4 Ag 0.57920 0.36262 0.21658 1.00000
  Ag5 Ag 0.85396 0.63738 0.21658 1.00000
  Ag6 Ag 0.14604 0.36262 0.78342 1.00000
  Sn1 Sn 0.70287 0.84071 0.86216 1.00000
  Sn2 Sn 0.29713 0.15929 0.13784 1.00000
  Sn3 Sn 0.97856 0.84071 0.13784 1.00000
  Sn4 Sn 0.02144 0.15929 0.86216 1.00000
  Sn5 Sn 0.50000 0.50000 0.00000 1.00000
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