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NaIO4

Alexandria ALEX

Alex-ID: agm005265666 · Space group: Cm (#8)

Basic Information

Formula
NaIO4
Alex-ID
agm005265666
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.98
ų
Cell a
5.9542
Å
Cell b
4.5296
Å
Cell c
7.4290
Å
α angle
73.35
°
β angle
113.92
°
γ angle
90.14
°

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
0.3789
eV/atom
Formation energy
-0.7883
eV/atom
Corrected total energy
-54.8640
eV
Raw total energy
-49.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
2.4858
Total magnetisation
0.8138
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Na2O9 NaI3O8 NaIO3

Computed at

2024-10-07 19:37:44

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: agm005265666).

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 agm005265666
data_agm005265666
_cell_length_a     5.95423
_cell_length_b     4.52957
_cell_length_c     7.42904
_cell_angle_alpha  73.34817
_cell_angle_beta   113.92153
_cell_angle_gamma  90.13786
_cell_volume       173.98299
_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 0.88031 0.37317 0.75515 1.00000
  Na2 Na 0.12208 0.62808 0.23972 1.00000
  I1 I 0.32800 0.92423 0.65168 1.00000
  I2 I 0.57839 0.17687 0.15289 1.00000
  O1 O 0.48630 0.23531 0.52356 1.00000
  O2 O 0.04079 0.23495 0.52299 1.00000
  O3 O 0.73673 0.48601 0.02485 1.00000
  O4 O 0.29076 0.98708 0.02548 1.00000
  O5 O 0.03962 0.73589 0.52229 1.00000
  O6 O 0.29088 0.48509 0.02440 1.00000
  O7 O 0.48675 0.73644 0.52327 1.00000
  O8 O 0.73810 0.98834 0.02600 1.00000
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