Navigation

HEAS Data Platform · Materials Science Database

Li(NdCd)2

Alexandria ALEX

Alex-ID: agm005881069 · Space group: C2/c (#15)

Basic Information

Formula
Li(NdCd)2
Alex-ID
agm005881069
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.43
ų
Cell a
6.4424
Å
Cell b
9.2051
Å
Cell c
12.8115
Å
α angle
22.96
°
β angle
75.44
°
γ angle
69.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(NdCd)2
Li
2.00 · 20.0%
Nd
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.1113
eV/atom
Corrected total energy
-27.7245
eV
Raw total energy
-27.7245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1499_spg15

Decomposition

Li3Cd NdCd Nd

Computed at

2023-08-03 21:36:22.802745

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: agm005881069).

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 agm005881069
data_agm005881069
_cell_length_a     6.44235
_cell_length_b     9.20512
_cell_length_c     12.81152
_cell_angle_alpha  22.96423
_cell_angle_beta   75.43795
_cell_angle_gamma  69.51676
_cell_volume       272.42660
_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 0.18480 0.75000 0.25000 1.00000
  Li2 Li 0.81520 0.25000 0.75000 1.00000
  Nd1 Nd 0.48460 0.82651 0.92194 1.00000
  Nd2 Nd 0.76696 0.32651 0.42194 1.00000
  Nd3 Nd 0.51540 0.17349 0.07806 1.00000
  Nd4 Nd 0.23304 0.67349 0.57806 1.00000
  Cd1 Cd 0.30136 0.13596 0.50193 1.00000
  Cd2 Cd 0.93925 0.36404 0.99807 1.00000
  Cd3 Cd 0.69864 0.86404 0.49807 1.00000
  Cd4 Cd 0.06075 0.63596 0.00193 1.00000
Get direct link