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Dy(IO3)2

Alexandria ALEX

Alex-ID: agm005687327 · Space group: C2/c (#15)

Basic Information

Formula
Dy(IO3)2
Alex-ID
agm005687327
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
327.65
ų
Cell a
5.9748
Å
Cell b
7.5994
Å
Cell c
7.5994
Å
α angle
102.84
°
β angle
81.87
°
γ angle
81.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(IO3)2
Dy
2.00 · 11.1%
I
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-1.5210
eV/atom
Corrected total energy
-102.2841
eV
Raw total energy
-93.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.1508
Total magnetisation
1.0115
μB

Additional Information

Prototype ID

AB2C6_856_spg15

Decomposition

Dy6IO12 Dy(IO3)3 I

Computed at

2023-07-09 01:40:55.034363

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: agm005687327).

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 agm005687327
data_agm005687327
_cell_length_a     5.97483
_cell_length_b     7.59945
_cell_length_c     7.59945
_cell_angle_alpha  102.84347
_cell_angle_beta   81.86857
_cell_angle_gamma  81.86856
_cell_volume       327.65458
_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
  Dy1 Dy 0.25000 0.08659 0.91341 1.00000
  Dy2 Dy 0.75000 0.91341 0.08659 1.00000
  I1 I 0.28930 0.55544 0.80688 1.00000
  I2 I 0.21070 0.19312 0.44456 1.00000
  I3 I 0.71070 0.44456 0.19312 1.00000
  I4 I 0.78930 0.80688 0.55544 1.00000
  O1 O 0.53892 0.71171 0.49123 1.00000
  O2 O 0.96108 0.50877 0.28829 1.00000
  O3 O 0.46108 0.28829 0.50877 1.00000
  O4 O 0.03892 0.49123 0.71171 1.00000
  O5 O 0.83655 0.93025 0.36740 1.00000
  O6 O 0.66345 0.63260 0.06975 1.00000
  O7 O 0.16345 0.06975 0.63260 1.00000
  O8 O 0.33655 0.36740 0.93025 1.00000
  O9 O 0.11367 0.81900 0.91846 1.00000
  O10 O 0.38633 0.08154 0.18100 1.00000
  O11 O 0.88633 0.18100 0.08154 1.00000
  O12 O 0.61367 0.91846 0.81900 1.00000
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