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YSnRu

Alexandria ALEX

Alex-ID: agm070000278 · Space group: Pnma (#62)

Basic Information

Formula
YSnRu
Alex-ID
agm070000278
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
260.88
ų
Cell a
4.7573
Å
Cell b
7.4413
Å
Cell c
7.3695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSnRu
Y
4.00 · 33.3%
Sn
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.5619
eV/atom
Corrected total energy
-85.7096
eV
Raw total energy
-85.7096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

YSnRu

Computed at

2024-09-25 06:42:46.055847

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: agm070000278).

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 agm070000278
data_agm070000278
_cell_length_a     4.75728
_cell_length_b     7.44130
_cell_length_c     7.36948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.88215
_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 0.75000 0.80305 0.47700 1.00000
  Y2 Y 0.25000 0.30305 0.02300 1.00000
  Y3 Y 0.75000 0.69695 0.97700 1.00000
  Y4 Y 0.25000 0.19695 0.52300 1.00000
  Sn1 Sn 0.25000 0.89050 0.20470 1.00000
  Sn2 Sn 0.25000 0.60950 0.70470 1.00000
  Sn3 Sn 0.75000 0.10950 0.79530 1.00000
  Sn4 Sn 0.75000 0.39050 0.29530 1.00000
  Ru1 Ru 0.25000 0.55558 0.34396 1.00000
  Ru2 Ru 0.25000 0.94442 0.84396 1.00000
  Ru3 Ru 0.75000 0.05558 0.15604 1.00000
  Ru4 Ru 0.75000 0.44442 0.65604 1.00000
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