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YNiSn

Alexandria ALEX

Alex-ID: agm005592001 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
YNiSn
Alex-ID
agm005592001
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
499.17
ų
Cell a
4.4987
Å
Cell b
7.6906
Å
Cell c
14.4278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNiSn
Y
8.00 · 33.3%
Ni
8.00 · 33.3%
Sn
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.6538
eV/atom
Corrected total energy
-145.6895
eV
Raw total energy
-145.6895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.0228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_267_spg59

Decomposition

YNiSn

Computed at

2023-06-18 01:09:52.935586

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: agm005592001).

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 agm005592001
data_agm005592001
_cell_length_a     4.49867
_cell_length_b     7.69063
_cell_length_c     14.42781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.16761
_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 0.50000 0.78576 0.74556 1.00000
  Y2 Y 0.00000 0.28745 0.50000 1.00000
  Y3 Y 0.50000 0.70883 0.50000 1.00000
  Y4 Y 0.00000 0.29117 0.00000 1.00000
  Y5 Y 0.00000 0.21424 0.75444 1.00000
  Y6 Y 0.00000 0.21424 0.24556 1.00000
  Y7 Y 0.50000 0.71255 0.00000 1.00000
  Y8 Y 0.50000 0.78576 0.25444 1.00000
  Ni1 Ni 0.00000 0.92021 0.10740 1.00000
  Ni2 Ni 0.00000 0.92021 0.89260 1.00000
  Ni3 Ni 0.50000 0.41749 0.84617 1.00000
  Ni4 Ni 0.00000 0.58251 0.34617 1.00000
  Ni5 Ni 0.50000 0.41749 0.15383 1.00000
  Ni6 Ni 0.50000 0.07979 0.39260 1.00000
  Ni7 Ni 0.50000 0.07979 0.60740 1.00000
  Ni8 Ni 0.00000 0.58251 0.65383 1.00000
  Sn1 Sn 0.00000 0.91312 0.60565 1.00000
  Sn2 Sn 0.00000 0.58954 0.85117 1.00000
  Sn3 Sn 0.50000 0.41046 0.35117 1.00000
  Sn4 Sn 0.00000 0.58954 0.14883 1.00000
  Sn5 Sn 0.50000 0.41046 0.64883 1.00000
  Sn6 Sn 0.00000 0.91312 0.39435 1.00000
  Sn7 Sn 0.50000 0.08688 0.10565 1.00000
  Sn8 Sn 0.50000 0.08688 0.89435 1.00000
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