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NaIn5I6

Alexandria ALEX

Alex-ID: agm006127361 · Space group: C2/m (#12)

Basic Information

Formula
NaIn5I6
Alex-ID
agm006127361
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
502.05
ų
Cell a
8.5073
Å
Cell b
8.5249
Å
Cell c
8.4882
Å
α angle
59.86
°
β angle
80.39
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn5I6
I
6.00 · 50.0%
Na
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.5713
eV/atom
Corrected total energy
-31.3239
eV
Raw total energy
-31.3239
eV

Electronic Structure

Indirect band gap
1.6406
eV
Direct band gap
1.6682
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

InI NaI

Computed at

2023-09-01 21:20:47.119695

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: agm006127361).

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 agm006127361
data_agm006127361
_cell_length_a     8.50726
_cell_length_b     8.52487
_cell_length_c     8.48821
_cell_angle_alpha  59.85709
_cell_angle_beta   80.38725
_cell_angle_gamma  70.57688
_cell_volume       502.05348
_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
  I1 I 0.76246 0.07853 0.31715 1.00000
  I2 I 0.23754 0.60432 0.31715 1.00000
  I3 I 0.24895 0.23537 1.00000 1.00000
  I4 I 0.75105 0.76463 0.00000 1.00000
  I5 I 0.76246 0.39568 0.68285 1.00000
  I6 I 0.23754 0.92147 0.68285 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.16714 0.66572 1.00000
  In2 In 0.00000 0.33312 0.33376 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 1.00000 0.66688 0.66624 1.00000
  In5 In 0.50000 0.83286 0.33428 1.00000
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