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Li5(NdSn2)2

Alexandria ALEX

Alex-ID: agm003365615 · Space group: Fmmm (#69)

Basic Information

Formula
Li5(NdSn2)2
Alex-ID
agm003365615
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
265.16
ų
Cell a
6.2255
Å
Cell b
6.0482
Å
Cell c
8.7834
Å
α angle
79.49
°
β angle
69.24
°
γ angle
59.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(NdSn2)2
Li
5.00 · 45.5%
Nd
2.00 · 18.2%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
-0.3670
eV/atom
Corrected total energy
-39.1624
eV
Raw total energy
-39.1624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.0036
Total magnetisation
0.6718
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Li(NdSn2)2 Li4Nd3Sn4 Li8Sn3

Computed at

2022-02-05 07:56:19.521400

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: agm003365615).

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 agm003365615
data_agm003365615
_cell_length_a     6.22554
_cell_length_b     6.04824
_cell_length_c     8.78342
_cell_angle_alpha  79.49099
_cell_angle_beta   69.24385
_cell_angle_gamma  59.02546
_cell_volume       265.16006
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.25000 0.50000 0.50000 1.00000
  Li5 Li 0.75000 0.50000 0.50000 1.00000
  Nd1 Nd 0.83142 0.00000 0.33716 1.00000
  Nd2 Nd 0.16858 1.00000 0.66284 1.00000
  Sn1 Sn 0.49761 0.28312 0.72166 1.00000
  Sn2 Sn 0.50239 0.71688 0.27834 1.00000
  Sn3 Sn 0.21927 0.28312 0.27834 1.00000
  Sn4 Sn 0.78073 0.71688 0.72166 1.00000
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