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AgSn2Ru

Alexandria ALEX

Alex-ID: agm002881145 · Space group: I-42d (#122)

Basic Information

Formula
AgSn2Ru
Alex-ID
agm002881145
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
228.01
ų
Cell a
6.4938
Å
Cell b
6.4938
Å
Cell c
7.0938
Å
α angle
62.76
°
β angle
62.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSn2Ru
Ru
2.00 · 25.0%
Sn
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7079
eV/atom
Formation energy
0.5568
eV/atom
Corrected total energy
-35.8113
eV
Raw total energy
-35.8113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Sn7Ru3 Ag Ru

Computed at

2016-12-18 17:49:31

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: agm002881145).

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 agm002881145
data_agm002881145
_cell_length_a     6.49378
_cell_length_b     6.49378
_cell_length_c     7.09378
_cell_angle_alpha  62.76063
_cell_angle_beta   62.76063
_cell_angle_gamma  90.00000
_cell_volume       228.01469
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.59482 0.12500 0.25000 1.00000
  Sn2 Sn 0.15518 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.40518 0.75000 1.00000
  Sn4 Sn 0.87500 0.84482 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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