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Na2Cd2IO6

Alexandria ALEX

Alex-ID: agm004580974 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Cd2IO6
Alex-ID
agm004580974
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.43
ų
Cell a
5.7455
Å
Cell b
5.7455
Å
Cell c
5.9398
Å
α angle
99.78
°
β angle
99.78
°
γ angle
118.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd2IO6
Na
2.00 · 18.2%
Cd
2.00 · 18.2%
I
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-1.3517
eV/atom
Corrected total energy
-50.6537
eV
Raw total energy
-46.4400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1581
eV
DOS at Fermi level
3.4650
Total magnetisation
0.5277
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na3Cd3IO8 NaIO3 CdO

Computed at

2022-06-24 16:33:16.377348

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: agm004580974).

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 agm004580974
data_agm004580974
_cell_length_a     5.74552
_cell_length_b     5.74552
_cell_length_c     5.93979
_cell_angle_alpha  99.78416
_cell_angle_beta   99.78416
_cell_angle_gamma  118.00061
_cell_volume       163.43071
_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 0.83076 0.16924 0.00000 1.00000
  Na2 Na 0.16924 0.83076 0.00000 1.00000
  Cd1 Cd 0.33800 0.66200 0.50000 1.00000
  Cd2 Cd 0.66200 0.33800 0.50000 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78367 0.78367 0.70299 1.00000
  O2 O 0.05592 0.35532 0.70471 1.00000
  O3 O 0.21633 0.21633 0.29701 1.00000
  O4 O 0.35532 0.05592 0.70471 1.00000
  O5 O 0.94408 0.64468 0.29529 1.00000
  O6 O 0.64468 0.94408 0.29529 1.00000
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