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LaY(NiSn)4

Alexandria ALEX

Alex-ID: agm022013947 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
LaY(NiSn)4
Alex-ID
agm022013947
Elements
4
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
201.40
ų
Cell a
4.4805
Å
Cell b
4.4096
Å
Cell c
10.2006
Å
α angle
90.00
°
β angle
92.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY(NiSn)4
La
1.00 · 10.0%
Y
1.00 · 10.0%
Ni
4.00 · 40.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.5339
eV/atom
Corrected total energy
-55.8765
eV
Raw total energy
-55.8765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_102_spg6

Decomposition

Ni6Sn5 LaNiSn2 La(NiSn)2 YNiSn

Computed at

2024-12-28 06:36:28

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: agm022013947).

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 agm022013947
data_agm022013947
_cell_length_a     4.48050
_cell_length_b     4.40962
_cell_length_c     10.20064
_cell_angle_alpha  90.00000
_cell_angle_beta   92.11277
_cell_angle_gamma  90.00000
_cell_volume       201.39980
_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
  La1 La 0.77202 0.50000 0.75807 1.00000
  Y1 Y 0.23637 0.00000 0.23598 1.00000
  Ni1 Ni 0.74017 0.50000 0.36877 1.00000
  Ni2 Ni 0.26129 0.00000 0.63013 1.00000
  Ni3 Ni 0.81283 0.00000 0.00478 1.00000
  Ni4 Ni 0.19925 0.50000 0.00504 1.00000
  Sn1 Sn 0.75079 0.00000 0.49703 1.00000
  Sn2 Sn 0.25058 0.50000 0.49473 1.00000
  Sn3 Sn 0.71474 0.50000 0.12482 1.00000
  Sn4 Sn 0.29396 0.00000 0.88065 1.00000
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