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Li2Dy(NiSn)2

Alexandria ALEX

Alex-ID: agm024609623 · Space group: R-3m (#166)

Basic Information

Formula
Li2Dy(NiSn)2
Alex-ID
agm024609623
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.38
ų
Cell a
4.5196
Å
Cell b
4.5196
Å
Cell c
7.3966
Å
α angle
72.22
°
β angle
107.78
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Dy(NiSn)2
Li
2.00 · 28.6%
Dy
1.00 · 14.3%
Ni
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.4712
eV/atom
Corrected total energy
-31.3031
eV
Raw total energy
-31.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li8Sn3 DyNi5Sn Li3(NiSn)2 DyNiSn

Computed at

2025-04-18 12:09:34

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: agm024609623).

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 agm024609623
data_agm024609623
_cell_length_a     4.51964
_cell_length_b     4.51964
_cell_length_c     7.39659
_cell_angle_alpha  72.22082
_cell_angle_beta   107.77918
_cell_angle_gamma  120.05418
_cell_volume       122.38372
_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
  Li1 Li 0.14978 0.85022 0.94982 1.00000
  Li2 Li 0.85022 0.14978 0.05018 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.72786 0.27214 0.68469 1.00000
  Ni2 Ni 0.27214 0.72786 0.31531 1.00000
  Sn1 Sn 0.58100 0.41900 0.24154 1.00000
  Sn2 Sn 0.41900 0.58100 0.75846 1.00000
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