Navigation

HEAS Data Platform · Materials Science Database

Li8CuN3

Alexandria ALEX

Alex-ID: agm005228148 · Space group: C2/m (#12)

Basic Information

Formula
Li8CuN3
Alex-ID
agm005228148
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.14
ų
Cell a
5.2792
Å
Cell b
5.2792
Å
Cell c
7.3772
Å
α angle
81.77
°
β angle
81.77
°
γ angle
40.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8CuN3
Li
8.00 · 66.7%
Cu
1.00 · 8.3%
N
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-48.6765
eV
Raw total energy
-48.6765
eV

Electronic Structure

Indirect band gap
0.4089
eV
Direct band gap
0.9652
eV
DOS at Fermi level
0.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_210_spg12

Decomposition

Li8CuN3

Computed at

2023-04-21 15:43:24.650991

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: agm005228148).

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 agm005228148
data_agm005228148
_cell_length_a     5.27920
_cell_length_b     5.27920
_cell_length_c     7.37718
_cell_angle_alpha  81.77230
_cell_angle_beta   81.77230
_cell_angle_gamma  40.56626
_cell_volume       132.14320
_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 0.38596 0.38596 0.28122 1.00000
  Li2 Li 0.03108 0.03108 0.63153 1.00000
  Li3 Li 0.69420 0.69420 0.97764 1.00000
  Li4 Li 0.61404 0.61404 0.71878 1.00000
  Li5 Li 0.30580 0.30580 0.02236 1.00000
  Li6 Li 0.96892 0.96892 0.36847 1.00000
  Li7 Li 0.67400 0.67400 0.33830 1.00000
  Li8 Li 0.32600 0.32600 0.66170 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.16320 0.16320 0.83528 1.00000
  N3 N 0.83680 0.83680 0.16472 1.00000
Get direct link