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BaZr(IO3)6

Alexandria ALEX

Alex-ID: agm022228551 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
BaZr(IO3)6
Alex-ID
agm022228551
Elements
4
Sites
26
Space group
R3 (#146)
Crystal system
trigonal
Volume
454.28
ų
Cell a
7.7700
Å
Cell b
7.7700
Å
Cell c
7.7700
Å
α angle
97.92
°
β angle
97.92
°
γ angle
97.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr(IO3)6
Ba
1.00 · 3.8%
Zr
1.00 · 3.8%
I
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.3884
eV/atom
Corrected total energy
-145.1172
eV
Raw total energy
-132.4760
eV

Electronic Structure

Indirect band gap
3.3474
eV
Direct band gap
3.4330
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6D18_3_spg146

Decomposition

Ba(IO3)2 Zr(IO3)4

Computed at

2025-01-28 00:47:29

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: agm022228551).

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 agm022228551
data_agm022228551
_cell_length_a     7.77001
_cell_length_b     7.77001
_cell_length_c     7.77001
_cell_angle_alpha  97.91817
_cell_angle_beta   97.91817
_cell_angle_gamma  97.91817
_cell_volume       454.28488
_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
  Ba1 Ba 0.66518 0.66518 0.66518 1.00000
  Zr1 Zr 0.01952 0.01952 0.01952 1.00000
  I1 I 0.83239 0.62155 0.19994 1.00000
  I2 I 0.62155 0.19994 0.83239 1.00000
  I3 I 0.19994 0.83239 0.62155 1.00000
  I4 I 0.17370 0.38057 0.78502 1.00000
  I5 I 0.38057 0.78502 0.17370 1.00000
  I6 I 0.78502 0.17370 0.38057 1.00000
  O1 O 0.83917 0.78552 0.04296 1.00000
  O2 O 0.78552 0.04296 0.83917 1.00000
  O3 O 0.04296 0.83917 0.78552 1.00000
  O4 O 0.18245 0.21486 0.94200 1.00000
  O5 O 0.21486 0.94200 0.18245 1.00000
  O6 O 0.94200 0.18245 0.21486 1.00000
  O7 O 0.59372 0.57338 0.16987 1.00000
  O8 O 0.57338 0.16987 0.59372 1.00000
  O9 O 0.16987 0.59372 0.57338 1.00000
  O10 O 0.41230 0.42469 0.78963 1.00000
  O11 O 0.42469 0.78963 0.41230 1.00000
  O12 O 0.78963 0.41230 0.42469 1.00000
  O13 O 0.87525 0.78450 0.40364 1.00000
  O14 O 0.78450 0.40364 0.87525 1.00000
  O15 O 0.40364 0.87525 0.78450 1.00000
  O16 O 0.10009 0.21306 0.59135 1.00000
  O17 O 0.21306 0.59135 0.10009 1.00000
  O18 O 0.59135 0.10009 0.21306 1.00000
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