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Na2Li4I2N

Alexandria ALEX

Alex-ID: agm004568554 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2Li4I2N
Alex-ID
agm004568554
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.07
ų
Cell a
6.6691
Å
Cell b
6.6691
Å
Cell c
6.6691
Å
α angle
91.31
°
β angle
119.25
°
γ angle
119.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li4I2N
Na
2.00 · 22.2%
Li
4.00 · 44.4%
I
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
-0.5774
eV/atom
Corrected total energy
-26.5427
eV
Raw total energy
-26.5427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6841
eV
DOS at Fermi level
1.2062
Total magnetisation
0.9630
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Li7IN2 NaI Na Li

Computed at

2022-06-19 15:58:40.715145

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: agm004568554).

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 agm004568554
data_agm004568554
_cell_length_a     6.66911
_cell_length_b     6.66911
_cell_length_c     6.66911
_cell_angle_alpha  91.30984
_cell_angle_beta   119.24666
_cell_angle_gamma  119.24666
_cell_volume       212.07153
_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
  Na1 Na 1.00000 0.74555 0.74555 1.00000
  Na2 Na 0.00000 0.25445 0.25445 1.00000
  Li1 Li 0.00000 0.79932 0.20068 1.00000
  Li2 Li 0.59864 0.79932 0.79932 1.00000
  Li3 Li 0.00000 0.20068 0.79932 1.00000
  Li4 Li 0.40136 0.20068 0.20068 1.00000
  I1 I 0.50000 0.75000 0.25000 1.00000
  I2 I 0.50000 0.25000 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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