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Li2NdScSn2

Alexandria ALEX

Alex-ID: agm047906472 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Li2NdScSn2
Alex-ID
agm047906472
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
136.57
ų
Cell a
4.6511
Å
Cell b
4.6511
Å
Cell c
7.2897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NdScSn2
Li
2.00 · 33.3%
Nd
1.00 · 16.7%
Sc
1.00 · 16.7%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6323
eV/atom
Corrected total energy
-26.7311
eV
Raw total energy
-26.7311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2357
eV
DOS at Fermi level
1.8580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Li2NdScSn2

Computed at

2024-12-31 10:09:36

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: agm047906472).

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 agm047906472
data_agm047906472
_cell_length_a     4.65106
_cell_length_b     4.65106
_cell_length_c     7.28971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       136.56686
_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 0.33333 0.66667 0.31254 1.00000
  Li2 Li 0.66667 0.33333 0.68746 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.33333 0.66667 0.73039 1.00000
  Sn2 Sn 0.66667 0.33333 0.26961 1.00000
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