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Li4NCl

Alexandria ALEX

Alex-ID: agm005817469 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Li4NCl
Alex-ID
agm005817469
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
180.39
ų
Cell a
4.9233
Å
Cell b
6.5544
Å
Cell c
5.8145
Å
α angle
105.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NCl
Li
8.00 · 66.7%
N
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.9757
eV/atom
Corrected total energy
-45.4321
eV
Raw total energy
-45.4321
eV

Electronic Structure

Indirect band gap
1.3932
eV
Direct band gap
1.3932
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_714_spg14

Decomposition

Li4NCl

Computed at

2023-07-28 22:15:15.835357

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: agm005817469).

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 agm005817469
data_agm005817469
_cell_length_a     4.92334
_cell_length_b     6.55444
_cell_length_c     5.81452
_cell_angle_alpha  105.97416
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.38775
_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 0.64983 0.22064 0.88919 1.00000
  Li2 Li 0.14983 0.77936 0.61081 1.00000
  Li3 Li 0.23227 0.41881 0.21151 1.00000
  Li4 Li 0.73227 0.58119 0.28849 1.00000
  Li5 Li 0.35017 0.77936 0.11081 1.00000
  Li6 Li 0.85017 0.22064 0.38919 1.00000
  Li7 Li 0.76773 0.58119 0.78849 1.00000
  Li8 Li 0.26773 0.41881 0.71151 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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