Y2Ni7Sn3

Alexandria ALEX

Alex-ID: agm005223314 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Y2Ni7Sn3

Alex-ID

agm005223314

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

778.66

Å³

Cell a

7.5590

Cell b

8.6272

Cell c

12.6956

α angle

109.86

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y2Ni7Sn3

8.00 · 16.7%

28.00 · 58.3%

12.00 · 25.0%

Energy & Stability

Energy above hull

0.0121

eV/atom

Formation energy

-0.4230

eV/atom

Corrected total energy

-281.9923

Raw total energy

-281.9922

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0205

DOS at Fermi level

47.9131

Total magnetisation

0.0004

μB

Additional Information

Prototype ID

A2B3C7_34_spg64

Decomposition

Ni3Sn2 YNi5Sn YNiSn

Computed at

2024-10-06 04:49:14

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: agm005223314).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005223314
data_agm005223314
_cell_length_a     7.55900
_cell_length_b     8.62715
_cell_length_c     12.69561
_cell_angle_alpha  109.86280
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       778.66054
_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 0.42717 0.19374 0.38748 1.00000
  Y2 Y 0.57283 0.80626 0.61252 1.00000
  Y3 Y 0.92717 0.30626 0.61252 1.00000
  Y4 Y 0.07283 0.69374 0.38748 1.00000
  Y5 Y 0.50000 0.29452 1.00000 1.00000
  Y6 Y 0.00000 0.79452 1.00000 1.00000
  Y7 Y 0.50000 0.70548 0.00000 1.00000
  Y8 Y 0.00000 0.20548 0.00000 1.00000
  Ni1 Ni 0.42091 0.54849 0.39448 1.00000
  Ni2 Ni 0.57909 0.15401 0.60552 1.00000
  Ni3 Ni 0.92091 0.65401 0.60552 1.00000
  Ni4 Ni 0.07909 0.04849 0.39448 1.00000
  Ni5 Ni 0.57909 0.45151 0.60552 1.00000
  Ni6 Ni 0.42091 0.84599 0.39448 1.00000
  Ni7 Ni 0.07909 0.34599 0.39448 1.00000
  Ni8 Ni 0.92091 0.95151 0.60552 1.00000
  Ni9 Ni 0.44460 0.60134 0.20267 1.00000
  Ni10 Ni 0.55540 0.39866 0.79733 1.00000
  Ni11 Ni 0.94460 0.89866 0.79733 1.00000
  Ni12 Ni 0.05540 0.10134 0.20267 1.00000
  Ni13 Ni 0.59230 0.35663 0.23318 1.00000
  Ni14 Ni 0.40770 0.12345 0.76682 1.00000
  Ni15 Ni 0.09230 0.62345 0.76682 1.00000
  Ni16 Ni 0.90770 0.85663 0.23318 1.00000
  Ni17 Ni 0.40770 0.64337 0.76682 1.00000
  Ni18 Ni 0.59230 0.87655 0.23318 1.00000
  Ni19 Ni 0.90770 0.37655 0.23318 1.00000
  Ni20 Ni 0.09230 0.14337 0.76682 1.00000
  Ni21 Ni 0.34867 0.04547 0.09094 1.00000
  Ni22 Ni 0.65133 0.95453 0.90906 1.00000
  Ni23 Ni 0.84867 0.45453 0.90906 1.00000
  Ni24 Ni 0.15133 0.54547 0.09094 1.00000
  Ni25 Ni 0.31057 0.33491 0.66981 1.00000
  Ni26 Ni 0.68943 0.66509 0.33019 1.00000
  Ni27 Ni 0.81057 0.16509 0.33019 1.00000
  Ni28 Ni 0.18943 0.83491 0.66981 1.00000
  Sn1 Sn 0.25000 0.53136 0.56273 1.00000
  Sn2 Sn 0.75000 0.96864 0.43727 1.00000
  Sn3 Sn 0.75000 0.46864 0.43727 1.00000
  Sn4 Sn 0.25000 0.03136 0.56273 1.00000
  Sn5 Sn 0.25000 0.35591 0.21182 1.00000
  Sn6 Sn 0.75000 0.14409 0.78818 1.00000
  Sn7 Sn 0.75000 0.64409 0.78818 1.00000
  Sn8 Sn 0.25000 0.85591 0.21182 1.00000
  Sn9 Sn 0.29770 0.93755 0.87511 1.00000
  Sn10 Sn 0.70230 0.06245 0.12489 1.00000
  Sn11 Sn 0.79770 0.56245 0.12489 1.00000
  Sn12 Sn 0.20230 0.43755 0.87511 1.00000

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