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NaIO4

Alexandria ALEX

Alex-ID: agm005284906 · Space group: C2 (#5)

Basic Information

Formula
NaIO4
Alex-ID
agm005284906
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
219.75
ų
Cell a
7.0303
Å
Cell b
7.0303
Å
Cell c
8.9177
Å
α angle
69.18
°
β angle
69.18
°
γ angle
32.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIO4
Na
2.00 · 16.7%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4160
eV/atom
Formation energy
-0.7512
eV/atom
Corrected total energy
-54.4190
eV
Raw total energy
-48.8006
eV

Electronic Structure

Indirect band gap
0.8634
eV
Direct band gap
0.8671
eV
DOS at Fermi level
-0.1899
Total magnetisation
4.0466
μB

Additional Information

Prototype ID

ABC4_2259_spg5

Decomposition

Na2O9 NaI3O8 NaIO3

Computed at

2023-05-05 07:59:57.282516

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: agm005284906).

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 agm005284906
data_agm005284906
_cell_length_a     7.03033
_cell_length_b     7.03033
_cell_length_c     8.91774
_cell_angle_alpha  69.18023
_cell_angle_beta   69.18023
_cell_angle_gamma  32.45958
_cell_volume       219.75497
_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 0.84974 0.39895 0.09215 1.00000
  Na2 Na 0.60105 0.15026 0.90785 1.00000
  I1 I 0.96370 0.70240 0.27393 1.00000
  I2 I 0.29760 0.03630 0.72607 1.00000
  O1 O 0.02722 0.58649 0.09066 1.00000
  O2 O 0.41351 0.97278 0.90934 1.00000
  O3 O 0.74630 0.12755 0.19316 1.00000
  O4 O 0.87245 0.25370 0.80684 1.00000
  O5 O 0.56087 0.87965 0.38190 1.00000
  O6 O 0.12035 0.43913 0.61810 1.00000
  O7 O 0.35085 0.87624 0.25958 1.00000
  O8 O 0.12376 0.64915 0.74042 1.00000
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