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LiNb3Sn

Alexandria ALEX

Alex-ID: agm002509869 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
LiNb3Sn
Alex-ID
agm002509869
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
90.01
ų
Cell a
4.4816
Å
Cell b
4.4816
Å
Cell c
4.4816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNb3Sn
Nb
3.00 · 60.0%
Sn
1.00 · 20.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.9143
eV/atom
Formation energy
0.7087
eV/atom
Corrected total energy
-32.5824
eV
Raw total energy
-32.5824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0762
eV
DOS at Fermi level
1.5463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Li7Sn2 Nb3Sn Nb

Computed at

2015-12-16 21:03:05

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: agm002509869).

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 agm002509869
data_agm002509869
_cell_length_a     4.48156
_cell_length_b     4.48156
_cell_length_c     4.48156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.00919
_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
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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