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Na4I5N2

Alexandria ALEX

Alex-ID: agm005676820 · Space group: C2/m (#12)

Basic Information

Formula
Na4I5N2
Alex-ID
agm005676820
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.07
ų
Cell a
3.9881
Å
Cell b
9.4050
Å
Cell c
12.3141
Å
α angle
114.28
°
β angle
99.37
°
γ angle
102.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4I5N2
Na
4.00 · 36.4%
I
5.00 · 45.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.8800
eV/atom
Corrected total energy
-38.6117
eV
Raw total energy
-38.6117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_998_spg12

Decomposition

IN4 NaI I

Computed at

2023-06-24 08:22:28.214542

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: agm005676820).

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 agm005676820
data_agm005676820
_cell_length_a     3.98807
_cell_length_b     9.40496
_cell_length_c     12.31412
_cell_angle_alpha  114.27985
_cell_angle_beta   99.36815
_cell_angle_gamma  102.18186
_cell_volume       395.07052
_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 0.91061 0.22965 0.59576 1.00000
  Na2 Na 0.92783 0.78182 0.07266 1.00000
  Na3 Na 0.08939 0.77035 0.40424 1.00000
  Na4 Na 0.07217 0.21818 0.92734 1.00000
  I1 I 0.61827 0.41555 0.82373 1.00000
  I2 I 0.38173 0.58445 0.17627 1.00000
  I3 I 0.77806 0.91731 0.63578 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.22194 0.08269 0.36422 1.00000
  N1 N 0.00877 0.53968 0.47660 1.00000
  N2 N 0.99123 0.46032 0.52340 1.00000
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