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LiNd3Zn2In3

Alexandria ALEX

Alex-ID: agm038528811 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LiNd3Zn2In3
Alex-ID
agm038528811
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
217.17
ų
Cell a
7.4284
Å
Cell b
7.4284
Å
Cell c
4.5443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd3Zn2In3
Li
1.00 · 11.1%
Nd
3.00 · 33.3%
Zn
2.00 · 22.2%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4255
eV/atom
Corrected total energy
-30.9260
eV
Raw total energy
-30.9260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6747
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

LiNd3Zn2In3

Computed at

2024-11-07 21:38:07.495795

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: agm038528811).

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 agm038528811
data_agm038528811
_cell_length_a     7.42843
_cell_length_b     7.42843
_cell_length_c     4.54431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.16615
_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 0.50000 1.00000
  Nd1 Nd 0.58029 0.58029 0.50000 1.00000
  Nd2 Nd 0.00000 0.41971 0.50000 1.00000
  Nd3 Nd 0.41971 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.00000 1.00000
  Zn2 Zn 0.33333 0.66667 0.00000 1.00000
  In1 In 0.75365 0.00000 0.00000 1.00000
  In2 In 0.00000 0.75365 0.00000 1.00000
  In3 In 0.24635 0.24635 0.00000 1.00000
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