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Y10NiSn7

Alexandria ALEX

Alex-ID: agm008294017 · Space group: P-31m (#162)

Basic Information

Formula
Y10NiSn7
Alex-ID
agm008294017
Elements
3
Sites
18
Space group
P-31m (#162)
Crystal system
trigonal
Volume
488.22
ų
Cell a
9.2063
Å
Cell b
9.2063
Å
Cell c
6.6514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10NiSn7
Y
10.00 · 55.6%
Ni
1.00 · 5.6%
Sn
7.00 · 38.9%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.7119
eV/atom
Corrected total energy
-111.2487
eV
Raw total energy
-111.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7388
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB7C10_12_spg162

Decomposition

Y5Sn4 Y5Sn3 YNiSn

Computed at

2024-05-14 20:31:51.713956

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: agm008294017).

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 agm008294017
data_agm008294017
_cell_length_a     9.20630
_cell_length_b     9.20630
_cell_length_c     6.65139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       488.21747
_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 0.66667 0.33333 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.33333 0.66667 0.00000 1.00000
  Y4 Y 0.66667 0.33333 0.00000 1.00000
  Y5 Y 0.25896 0.25896 0.73356 1.00000
  Y6 Y 0.00000 0.74104 0.73356 1.00000
  Y7 Y 0.74104 0.00000 0.73356 1.00000
  Y8 Y 0.74104 0.74104 0.26644 1.00000
  Y9 Y 0.00000 0.25896 0.26644 1.00000
  Y10 Y 0.25896 0.00000 0.26644 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.60848 0.60848 0.75031 1.00000
  Sn2 Sn 0.00000 0.39152 0.75031 1.00000
  Sn3 Sn 0.39152 0.00000 0.75031 1.00000
  Sn4 Sn 0.39152 0.39152 0.24969 1.00000
  Sn5 Sn 0.00000 0.60848 0.24969 1.00000
  Sn6 Sn 0.60848 0.00000 0.24969 1.00000
  Sn7 Sn 0.00000 0.00000 0.00000 1.00000
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