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Er(IO3)4

Alexandria ALEX

Alex-ID: agm023008019 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Er(IO3)4
Alex-ID
agm023008019
Elements
3
Sites
34
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
547.91
ų
Cell a
10.1649
Å
Cell b
10.1649
Å
Cell c
5.3028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(IO3)4
Er
2.00 · 5.9%
I
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-1.2271
eV/atom
Corrected total energy
-182.2459
eV
Raw total energy
-165.3909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3462
Total magnetisation
1.9068
μB

Additional Information

Prototype ID

AB4C12_35_spg86

Decomposition

Er(IO3)3 I2O5 O2

Computed at

2024-12-31 15:05:41

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: agm023008019).

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 agm023008019
data_agm023008019
_cell_length_a     10.16494
_cell_length_b     10.16494
_cell_length_c     5.30278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.91473
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  I1 I 0.26796 0.00062 0.54041 1.00000
  I2 I 0.49938 0.76796 0.04041 1.00000
  I3 I 0.50062 0.23204 0.04041 1.00000
  I4 I 0.73204 0.99938 0.54041 1.00000
  I5 I 0.23204 0.49938 0.95959 1.00000
  I6 I 0.00062 0.73204 0.45959 1.00000
  I7 I 0.99938 0.26796 0.45959 1.00000
  I8 I 0.76796 0.50062 0.95959 1.00000
  O1 O 0.14661 0.07237 0.31636 1.00000
  O2 O 0.42763 0.64661 0.81636 1.00000
  O3 O 0.57237 0.35339 0.81636 1.00000
  O4 O 0.85339 0.92763 0.31636 1.00000
  O5 O 0.35339 0.42763 0.18364 1.00000
  O6 O 0.07237 0.85339 0.68364 1.00000
  O7 O 0.92763 0.14661 0.68364 1.00000
  O8 O 0.64661 0.57237 0.18364 1.00000
  O9 O 0.19523 0.07942 0.81847 1.00000
  O10 O 0.42058 0.69523 0.31847 1.00000
  O11 O 0.90249 0.61611 0.01161 1.00000
  O12 O 0.88389 0.40249 0.51161 1.00000
  O13 O 0.11611 0.59751 0.51161 1.00000
  O14 O 0.09751 0.38389 0.01161 1.00000
  O15 O 0.59751 0.88389 0.48839 1.00000
  O16 O 0.61611 0.09751 0.98839 1.00000
  O17 O 0.38389 0.90249 0.98839 1.00000
  O18 O 0.40249 0.11611 0.48839 1.00000
  O19 O 0.69523 0.57942 0.68153 1.00000
  O20 O 0.92058 0.19523 0.18153 1.00000
  O21 O 0.07942 0.80477 0.18153 1.00000
  O22 O 0.30477 0.42058 0.68153 1.00000
  O23 O 0.80477 0.92058 0.81847 1.00000
  O24 O 0.57942 0.30477 0.31847 1.00000
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