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Li4NCl

Alexandria ALEX

Alex-ID: agm003202111 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li4NCl
Alex-ID
agm003202111
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
77.10
ų
Cell a
6.9846
Å
Cell b
6.9846
Å
Cell c
6.9846
Å
α angle
30.35
°
β angle
30.35
°
γ angle
30.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NCl
Cl
1.00 · 16.7%
Li
4.00 · 66.7%
N
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0175
eV/atom
Corrected total energy
-22.9666
eV
Raw total energy
-22.9666
eV

Electronic Structure

Indirect band gap
1.7799
eV
Direct band gap
1.8039
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

Li4NCl

Computed at

2021-12-03 02:16:48.200463

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: agm003202111).

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 agm003202111
data_agm003202111
_cell_length_a     6.98464
_cell_length_b     6.98464
_cell_length_c     6.98464
_cell_angle_alpha  30.35046
_cell_angle_beta   30.35046
_cell_angle_gamma  30.35046
_cell_volume       77.10158
_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
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.34444 0.34444 0.34444 1.00000
  Li2 Li 0.65556 0.65556 0.65556 1.00000
  Li3 Li 0.90306 0.90306 0.90306 1.00000
  Li4 Li 0.09694 0.09694 0.09694 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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