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Li8NdN6

Alexandria ALEX

Alex-ID: agm072970484 · Space group: P-1 (#2)

Basic Information

Formula
Li8NdN6
Alex-ID
agm072970484
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.01
ų
Cell a
6.0690
Å
Cell b
5.9942
Å
Cell c
6.2919
Å
α angle
75.70
°
β angle
58.14
°
γ angle
67.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8NdN6
Li
8.00 · 53.3%
Nd
1.00 · 6.7%
N
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-0.4596
eV/atom
Corrected total energy
-74.6922
eV
Raw total energy
-74.6922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0854
eV
DOS at Fermi level
3.9062
Total magnetisation
0.8442
μB

Additional Information

Prototype ID

AB6C8_630_spg2

Decomposition

Li3N NdN LiN

Computed at

2024-10-06 17:11:19.634274

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: agm072970484).

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 agm072970484
data_agm072970484
_cell_length_a     6.06898
_cell_length_b     5.99417
_cell_length_c     6.29193
_cell_angle_alpha  75.69701
_cell_angle_beta   58.14423
_cell_angle_gamma  67.24095
_cell_volume       179.00935
_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 0.52478 0.67874 0.58351 1.00000
  Li2 Li 0.47522 0.32126 0.41649 1.00000
  Li3 Li 0.49111 0.87137 0.16561 1.00000
  Li4 Li 0.09776 0.27036 0.37000 1.00000
  Li5 Li 0.68872 0.48102 0.98190 1.00000
  Li6 Li 0.50889 0.12863 0.83439 1.00000
  Li7 Li 0.90224 0.72964 0.63000 1.00000
  Li8 Li 0.31128 0.51898 0.01810 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.10957 0.38054 0.77255 1.00000
  N2 N 0.48722 0.79527 0.87328 1.00000
  N3 N 0.21194 0.54452 0.73750 1.00000
  N4 N 0.89043 0.61946 0.22745 1.00000
  N5 N 0.51278 0.20473 0.12672 1.00000
  N6 N 0.78806 0.45548 0.26250 1.00000
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