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NaInIO6

Alexandria ALEX

Alex-ID: agm005102015 · Space group: P4_2nm (#102)

Basic Information

Formula
NaInIO6
Alex-ID
agm005102015
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
238.82
ų
Cell a
4.9609
Å
Cell b
4.9609
Å
Cell c
9.7040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInIO6
Na
2.00 · 11.1%
In
2.00 · 11.1%
I
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-1.2277
eV/atom
Corrected total energy
-92.8747
eV
Raw total energy
-84.4472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
8.5849
Total magnetisation
2.1001
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

NaIn(IO3)4 NaO4 NaIO3 In2O3

Computed at

2022-08-09 16:30:56.963086

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: agm005102015).

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 agm005102015
data_agm005102015
_cell_length_a     4.96089
_cell_length_b     4.96089
_cell_length_c     9.70398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.81862
_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 0.49884 1.00000
  Na2 Na 0.00000 0.00000 0.99884 1.00000
  In1 In 0.50000 0.50000 0.16783 1.00000
  In2 In 0.00000 0.00000 0.66783 1.00000
  I1 I 0.50000 0.50000 0.83373 1.00000
  I2 I 0.00000 0.00000 0.33373 1.00000
  O1 O 0.17935 0.82065 0.48007 1.00000
  O2 O 0.82065 0.17935 0.48007 1.00000
  O3 O 0.32065 0.32065 0.98007 1.00000
  O4 O 0.67935 0.67935 0.98007 1.00000
  O5 O 0.18926 0.81074 0.19398 1.00000
  O6 O 0.81074 0.18926 0.19398 1.00000
  O7 O 0.31074 0.31074 0.69398 1.00000
  O8 O 0.68926 0.68926 0.69398 1.00000
  O9 O 0.77102 0.22898 0.82575 1.00000
  O10 O 0.22898 0.77102 0.82575 1.00000
  O11 O 0.72898 0.72898 0.32575 1.00000
  O12 O 0.27102 0.27102 0.32575 1.00000
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