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NaZr2IO8

Alexandria ALEX

Alex-ID: agm004902605 · Space group: Cmmm (#65)

Basic Information

Formula
NaZr2IO8
Alex-ID
agm004902605
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.66
ų
Cell a
4.8373
Å
Cell b
4.8343
Å
Cell c
6.6586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZr2IO8
Na
1.00 · 8.3%
Zr
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-2.4063
eV/atom
Corrected total energy
-88.5062
eV
Raw total energy
-82.8879
eV

Electronic Structure

Indirect band gap
1.3930
eV
Direct band gap
1.7491
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na2Zr(IO3)6 NaO4 NaIO3 ZrO2

Computed at

2023-01-04 18:13:44.050268

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: agm004902605).

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 agm004902605
data_agm004902605
_cell_length_a     4.83725
_cell_length_b     4.83434
_cell_length_c     6.65859
_cell_angle_alpha  89.99902
_cell_angle_beta   89.99899
_cell_angle_gamma  88.57112
_cell_volume       155.66219
_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 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.49999 0.49999 0.73574 1.00000
  Zr2 Zr 0.50001 0.50001 0.26426 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19203 0.80662 0.20606 1.00000
  O2 O 0.72087 0.72235 0.99999 1.00000
  O3 O 0.80794 0.19335 0.20607 1.00000
  O4 O 0.80797 0.19338 0.79394 1.00000
  O5 O 0.27913 0.27765 0.00001 1.00000
  O6 O 0.19206 0.80665 0.79393 1.00000
  O7 O 0.68185 0.68322 0.50000 1.00000
  O8 O 0.31815 0.31678 0.50000 1.00000
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