Navigation

HEAS Data Platform · Materials Science Database

Li2Nd2YIn5

Alexandria ALEX

Alex-ID: agm005135656 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Nd2YIn5
Alex-ID
agm005135656
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
486.95
ų
Cell a
4.5316
Å
Cell b
10.3662
Å
Cell c
10.3662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Nd2YIn5
Li
4.00 · 20.0%
Nd
4.00 · 20.0%
Y
2.00 · 10.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.4129
eV/atom
Corrected total energy
-75.6245
eV
Raw total energy
-75.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiNdIn2 YIn

Computed at

2022-07-14 21:47:00.717332

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: agm005135656).

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 agm005135656
data_agm005135656
_cell_length_a     4.53157
_cell_length_b     10.36620
_cell_length_c     10.36620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       486.95461
_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 0.11650 0.61650 1.00000
  Li2 Li 0.00000 0.88350 0.38350 1.00000
  Li3 Li 0.00000 0.61650 0.88350 1.00000
  Li4 Li 0.00000 0.38350 0.11650 1.00000
  Nd1 Nd 0.00000 0.67771 0.17771 1.00000
  Nd2 Nd 0.00000 0.32229 0.82229 1.00000
  Nd3 Nd 0.00000 0.17771 0.32229 1.00000
  Nd4 Nd 0.00000 0.82229 0.67771 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.21159 0.06848 1.00000
  In2 In 0.50000 0.78841 0.93152 1.00000
  In3 In 0.50000 0.06848 0.78841 1.00000
  In4 In 0.50000 0.71159 0.43152 1.00000
  In5 In 0.50000 0.93152 0.21159 1.00000
  In6 In 0.50000 0.28841 0.56848 1.00000
  In7 In 0.50000 0.56848 0.71159 1.00000
  In8 In 0.50000 0.43152 0.28841 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
Get direct link