Er(IO3)2

Alexandria ALEX

Alex-ID: agm005687315 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Er(IO3)2

Alex-ID

agm005687315

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

320.37

Å³

Cell a

5.9057

Cell b

7.5514

Cell c

7.5514

α angle

102.86

β angle

82.16

γ angle

82.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er(IO3)2

2.00 · 11.1%

4.00 · 22.2%

12.00 · 66.7%

Energy & Stability

Energy above hull

0.2094

eV/atom

Formation energy

-1.5310

eV/atom

Corrected total energy

-102.3827

Raw total energy

-93.9553

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0034

DOS at Fermi level

7.0773

Total magnetisation

1.0978

μB

Additional Information

Prototype ID

AB2C6_856_spg15

Decomposition

Er6IO12 Er(IO3)3 I

Computed at

2023-07-09 02:34:30.669618

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: agm005687315).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005687315
data_agm005687315
_cell_length_a     5.90574
_cell_length_b     7.55144
_cell_length_c     7.55144
_cell_angle_alpha  102.86296
_cell_angle_beta   82.16029
_cell_angle_gamma  82.16029
_cell_volume       320.36521
_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
  Er1 Er 0.25000 0.08539 0.91461 1.00000
  Er2 Er 0.75000 0.91461 0.08539 1.00000
  I1 I 0.29048 0.55480 0.80907 1.00000
  I2 I 0.20952 0.19093 0.44520 1.00000
  I3 I 0.70952 0.44520 0.19093 1.00000
  I4 I 0.79048 0.80907 0.55480 1.00000
  O1 O 0.53729 0.71245 0.48867 1.00000
  O2 O 0.96271 0.51133 0.28755 1.00000
  O3 O 0.46271 0.28755 0.51133 1.00000
  O4 O 0.03729 0.48867 0.71245 1.00000
  O5 O 0.84037 0.93179 0.36436 1.00000
  O6 O 0.65963 0.63564 0.06821 1.00000
  O7 O 0.15963 0.06821 0.63564 1.00000
  O8 O 0.34037 0.36436 0.93179 1.00000
  O9 O 0.11210 0.81948 0.91935 1.00000
  O10 O 0.38790 0.08065 0.18052 1.00000
  O11 O 0.88790 0.18052 0.08065 1.00000
  O12 O 0.61210 0.91935 0.81948 1.00000

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