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LiNdCu

Alexandria ALEX

Alex-ID: agm005677409 · Space group: P-62m (#189)

Basic Information

Formula
LiNdCu
Alex-ID
agm005677409
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
388.58
ų
Cell a
7.4752
Å
Cell b
8.4699
Å
Cell c
8.4699
Å
α angle
56.91
°
β angle
63.81
°
γ angle
63.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNdCu
Li
6.00 · 33.3%
Nd
6.00 · 33.3%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.0560
eV/atom
Corrected total energy
-66.0852
eV
Raw total energy
-66.0852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

NdCu Li

Computed at

2023-06-17 18:36:34.865080

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: agm005677409).

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 agm005677409
data_agm005677409
_cell_length_a     7.47517
_cell_length_b     8.46988
_cell_length_c     8.46988
_cell_angle_alpha  56.90506
_cell_angle_beta   63.81445
_cell_angle_gamma  63.81445
_cell_volume       388.57655
_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 0.98442 1.00000 0.00000 1.00000
  Li2 Li 0.98442 0.50000 0.50000 1.00000
  Li3 Li 0.75328 0.38470 0.38449 1.00000
  Li4 Li 0.52247 0.61530 0.61551 1.00000
  Li5 Li 0.52247 0.11551 0.11530 1.00000
  Li6 Li 0.75328 0.88449 0.88470 1.00000
  Nd1 Nd 0.16769 0.04283 0.54283 1.00000
  Nd2 Nd 0.75335 0.95717 0.45717 1.00000
  Nd3 Nd 0.33874 0.75002 0.25002 1.00000
  Nd4 Nd 0.33878 0.24998 0.74998 1.00000
  Nd5 Nd 0.75337 0.45709 0.95709 1.00000
  Nd6 Nd 0.16754 0.54291 0.04291 1.00000
  Cu1 Cu 0.75331 0.24987 0.74987 1.00000
  Cu2 Cu 0.75304 0.75013 0.25013 1.00000
  Cu3 Cu 0.08646 0.16696 0.16683 1.00000
  Cu4 Cu 0.42025 0.83304 0.83317 1.00000
  Cu5 Cu 0.42025 0.33317 0.33304 1.00000
  Cu6 Cu 0.08646 0.66683 0.66696 1.00000
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