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Li2Ho(NiSn)2

Alexandria ALEX

Alex-ID: agm024314537 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ho(NiSn)2
Alex-ID
agm024314537
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.67
ų
Cell a
4.5162
Å
Cell b
4.5162
Å
Cell c
7.3654
Å
α angle
72.17
°
β angle
107.83
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho(NiSn)2
Li
2.00 · 28.6%
Ho
1.00 · 14.3%
Ni
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.4749
eV/atom
Corrected total energy
-31.3040
eV
Raw total energy
-31.3040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li8Sn3 HoNi5Sn Li3(NiSn)2 HoNiSn

Computed at

2025-04-18 12:11:43

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: agm024314537).

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 agm024314537
data_agm024314537
_cell_length_a     4.51624
_cell_length_b     4.51624
_cell_length_c     7.36539
_cell_angle_alpha  72.17252
_cell_angle_beta   107.82748
_cell_angle_gamma  120.02300
_cell_volume       121.67424
_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 0.84974 0.15026 0.04889 1.00000
  Li2 Li 0.15026 0.84974 0.95111 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.27312 0.72688 0.31832 1.00000
  Ni2 Ni 0.72688 0.27312 0.68168 1.00000
  Sn1 Sn 0.41870 0.58130 0.75740 1.00000
  Sn2 Sn 0.58130 0.41870 0.24260 1.00000
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