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Na2CaIO6

Alexandria ALEX

Alex-ID: agm004940944 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Na2CaIO6
Alex-ID
agm004940944
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
142.69
ų
Cell a
5.8662
Å
Cell b
5.8649
Å
Cell c
5.8650
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaIO6
Na
2.00 · 20.0%
Ca
1.00 · 10.0%
I
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-1.7097
eV/atom
Corrected total energy
-53.0370
eV
Raw total energy
-48.8232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.1651
Total magnetisation
1.0379
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

NaO4 NaCa2IO6 NaIO3 Na5IO6

Computed at

2023-01-15 01:46:00.170116

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: agm004940944).

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 agm004940944
data_agm004940944
_cell_length_a     5.86616
_cell_length_b     5.86488
_cell_length_c     5.86503
_cell_angle_alpha  60.00154
_cell_angle_beta   60.00024
_cell_angle_gamma  89.99787
_cell_volume       142.68823
_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 0.25001 0.75001 0.49999 1.00000
  Na2 Na 0.74999 0.24999 0.50001 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  O1 O 0.27334 0.72674 0.99998 1.00000
  O2 O 0.72666 0.72672 0.00001 1.00000
  O3 O 0.27331 0.27328 0.45341 1.00000
  O4 O 0.72666 0.27326 0.00002 1.00000
  O5 O 0.27334 0.27328 0.99999 1.00000
  O6 O 0.72669 0.72672 0.54659 1.00000
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