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Li2NdIn3

Alexandria ALEX

Alex-ID: agm034252918 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2NdIn3
Alex-ID
agm034252918
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
135.61
ų
Cell a
3.5467
Å
Cell b
3.5467
Å
Cell c
10.7806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NdIn3
Li
2.00 · 33.3%
Nd
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.3417
eV/atom
Corrected total energy
-18.9590
eV
Raw total energy
-18.9590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
3.3424
Total magnetisation
0.1178
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

LiNdIn2 Li3In2 NdIn3

Computed at

2025-04-13 16:26:18

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: agm034252918).

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 agm034252918
data_agm034252918
_cell_length_a     3.54673
_cell_length_b     3.54673
_cell_length_c     10.78063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.61292
_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 0.00000 0.00000 0.85246 1.00000
  Li2 Li 0.00000 0.00000 0.14754 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.70723 1.00000
  In3 In 0.50000 0.50000 0.29277 1.00000
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