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NaFeIO6

Alexandria ALEX

Alex-ID: agm005102016 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaFeIO6
Alex-ID
agm005102016
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
220.18
ų
Cell a
4.8519
Å
Cell b
4.8519
Å
Cell c
9.3533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeIO6
Na
2.00 · 11.1%
Fe
2.00 · 11.1%
I
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-1.1776
eV/atom
Corrected total energy
-103.3593
eV
Raw total energy
-89.4658
eV

Electronic Structure

Indirect band gap
0.0067
eV
Direct band gap
0.0167
eV
DOS at Fermi level
10.9360
Total magnetisation
11.9685
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

NaO4 Fe(IO3)3 NaIO3 Fe2O3

Computed at

2022-08-09 16:26:07.416549

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: agm005102016).

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 agm005102016
data_agm005102016
_cell_length_a     4.85188
_cell_length_b     4.85188
_cell_length_c     9.35333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.18446
_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 0.50000 0.50000 0.49730 1.00000
  Na2 Na 0.00000 0.00000 0.99730 1.00000
  Fe1 Fe 0.50000 0.50000 0.16715 1.00000
  Fe2 Fe 0.00000 0.00000 0.66715 1.00000
  I1 I 0.50000 0.50000 0.83502 1.00000
  I2 I 0.00000 0.00000 0.33502 1.00000
  O1 O 0.17675 0.82325 0.49060 1.00000
  O2 O 0.82325 0.17675 0.49060 1.00000
  O3 O 0.32325 0.32325 0.99060 1.00000
  O4 O 0.67675 0.67675 0.99060 1.00000
  O5 O 0.20161 0.79839 0.19488 1.00000
  O6 O 0.79839 0.20161 0.19488 1.00000
  O7 O 0.29839 0.29839 0.69488 1.00000
  O8 O 0.70161 0.70161 0.69488 1.00000
  O9 O 0.77602 0.22398 0.81478 1.00000
  O10 O 0.22398 0.77602 0.81478 1.00000
  O11 O 0.72398 0.72398 0.31478 1.00000
  O12 O 0.27602 0.27602 0.31478 1.00000
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