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Na4I3N2

Alexandria ALEX

Alex-ID: agm005649992 · Space group: C2/c (#15)

Basic Information

Formula
Na4I3N2
Alex-ID
agm005649992
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
559.56
ų
Cell a
8.8762
Å
Cell b
8.6835
Å
Cell c
8.4591
Å
α angle
120.88
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4I3N2
Na
8.00 · 44.4%
I
6.00 · 33.3%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.8779
eV/atom
Corrected total energy
-67.4653
eV
Raw total energy
-67.4653
eV

Electronic Structure

Indirect band gap
0.2816
eV
Direct band gap
0.3574
eV
DOS at Fermi level
2.0289
Total magnetisation
2.0141
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Na NaI NaN3

Computed at

2023-06-30 20:49:41.787885

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: agm005649992).

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 agm005649992
data_agm005649992
_cell_length_a     8.87622
_cell_length_b     8.68351
_cell_length_c     8.45907
_cell_angle_alpha  120.88148
_cell_angle_beta   90.01581
_cell_angle_gamma  90.00027
_cell_volume       559.56451
_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 0.46449 0.71192 0.88976 1.00000
  Na2 Na 0.03551 0.82215 0.11024 1.00000
  Na3 Na 0.53551 0.28808 0.11024 1.00000
  Na4 Na 0.96449 0.17785 0.88976 1.00000
  Na5 Na 0.85574 0.67328 0.43063 1.00000
  Na6 Na 0.64426 0.24265 0.56937 1.00000
  Na7 Na 0.14426 0.32672 0.56937 1.00000
  Na8 Na 0.35574 0.75735 0.43063 1.00000
  I1 I 0.12541 0.75061 0.72361 1.00000
  I2 I 0.37459 0.02700 0.27639 1.00000
  I3 I 0.87459 0.24939 0.27639 1.00000
  I4 I 0.62541 0.97300 0.72361 1.00000
  I5 I 0.75000 0.54873 0.00000 1.00000
  I6 I 0.25000 0.45127 1.00000 1.00000
  N1 N 0.49029 0.50721 0.43481 1.00000
  N2 N 0.00971 0.07240 0.56519 1.00000
  N3 N 0.50971 0.49279 0.56519 1.00000
  N4 N 0.99029 0.92760 0.43481 1.00000
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