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Y4SnOs

Alexandria ALEX

Alex-ID: agm005803746 · Space group: C2/c (#15)

Basic Information

Formula
Y4SnOs
Alex-ID
agm005803746
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.00
ų
Cell a
6.1492
Å
Cell b
8.1029
Å
Cell c
8.1029
Å
α angle
112.90
°
β angle
103.33
°
γ angle
103.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4SnOs
Y
8.00 · 66.7%
Sn
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.4517
eV/atom
Corrected total energy
-87.5902
eV
Raw total energy
-87.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
11.5873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Y5Os2 Y5Sn3 YOs2

Computed at

2023-07-31 15:18:17.821178

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: agm005803746).

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 agm005803746
data_agm005803746
_cell_length_a     6.14924
_cell_length_b     8.10294
_cell_length_c     8.10294
_cell_angle_alpha  112.89701
_cell_angle_beta   103.33485
_cell_angle_gamma  103.33485
_cell_volume       337.99828
_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 0.83502 0.65004 0.78822 1.00000
  Y2 Y 0.06788 0.94280 0.28052 1.00000
  Y3 Y 0.66498 0.21178 0.34997 1.00000
  Y4 Y 0.43212 0.71948 0.05720 1.00000
  Y5 Y 0.56788 0.28052 0.94280 1.00000
  Y6 Y 0.33502 0.78822 0.65004 1.00000
  Y7 Y 0.93212 0.05720 0.71948 1.00000
  Y8 Y 0.16498 0.34997 0.21178 1.00000
  Sn1 Sn 0.75000 0.62978 0.37022 1.00000
  Sn2 Sn 0.25000 0.37022 0.62978 1.00000
  Os1 Os 0.25000 0.00025 0.99975 1.00000
  Os2 Os 0.75000 0.99975 0.00025 1.00000
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