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Li3Nd3InSn2

Alexandria ALEX

Alex-ID: agm033175254 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3Nd3InSn2
Alex-ID
agm033175254
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
235.65
ų
Cell a
7.6891
Å
Cell b
7.6891
Å
Cell c
4.6024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Nd3InSn2
Li
3.00 · 33.3%
Nd
3.00 · 33.3%
In
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.5568
eV/atom
Corrected total energy
-35.8448
eV
Raw total energy
-35.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_47_spg189

Decomposition

Li2NdIn LiNdSn NdIn

Computed at

2025-03-05 05:39:46

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: agm033175254).

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 agm033175254
data_agm033175254
_cell_length_a     7.68912
_cell_length_b     7.68912
_cell_length_c     4.60237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       235.64915
_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 0.75591 0.75591 0.50000 1.00000
  Li2 Li 0.24409 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.24409 0.50000 1.00000
  Nd1 Nd 0.00000 0.56948 0.00000 1.00000
  Nd2 Nd 0.56948 0.00000 0.00000 1.00000
  Nd3 Nd 0.43052 0.43052 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33333 0.66667 0.50000 1.00000
  Sn2 Sn 0.66667 0.33333 0.50000 1.00000
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