Navigation

HEAS Data Platform · Materials Science Database

Er(IO3)3

Alexandria ALEX

Alex-ID: agm012863576 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er(IO3)3
Alex-ID
agm012863576
Elements
3
Sites
26
Space group
R-3 (#148)
Crystal system
trigonal
Volume
440.93
ų
Cell a
7.6729
Å
Cell b
7.6729
Å
Cell c
7.6729
Å
α angle
82.45
°
β angle
82.45
°
γ angle
82.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(IO3)3
Er
2.00 · 7.7%
I
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.4753
eV/atom
Corrected total energy
-146.0311
eV
Raw total energy
-133.3899
eV

Electronic Structure

Indirect band gap
4.0758
eV
Direct band gap
4.0774
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_43_spg148

Decomposition

Er(IO3)3

Computed at

2025-01-01 01:56:11

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: agm012863576).

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 agm012863576
data_agm012863576
_cell_length_a     7.67286
_cell_length_b     7.67286
_cell_length_c     7.67286
_cell_angle_alpha  82.45281
_cell_angle_beta   82.45281
_cell_angle_gamma  82.45281
_cell_volume       440.92899
_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 0.82436 0.82436 0.82436 1.00000
  Er2 Er 0.17564 0.17564 0.17564 1.00000
  I1 I 0.28649 0.86550 0.57839 1.00000
  I2 I 0.86550 0.57839 0.28649 1.00000
  I3 I 0.57839 0.28649 0.86550 1.00000
  I4 I 0.71351 0.13450 0.42161 1.00000
  I5 I 0.13450 0.42161 0.71351 1.00000
  I6 I 0.42161 0.71351 0.13450 1.00000
  O1 O 0.21858 0.72681 0.42735 1.00000
  O2 O 0.72681 0.42735 0.21858 1.00000
  O3 O 0.42735 0.21858 0.72681 1.00000
  O4 O 0.78142 0.27319 0.57265 1.00000
  O5 O 0.27319 0.57265 0.78142 1.00000
  O6 O 0.57265 0.78142 0.27319 1.00000
  O7 O 0.29736 0.07347 0.42721 1.00000
  O8 O 0.07347 0.42721 0.29736 1.00000
  O9 O 0.29447 0.92461 0.06752 1.00000
  O10 O 0.06752 0.29447 0.92461 1.00000
  O11 O 0.92461 0.06752 0.29447 1.00000
  O12 O 0.70553 0.07539 0.93248 1.00000
  O13 O 0.93248 0.70553 0.07539 1.00000
  O14 O 0.07539 0.93248 0.70553 1.00000
  O15 O 0.57279 0.70264 0.92653 1.00000
  O16 O 0.92653 0.57279 0.70264 1.00000
  O17 O 0.70264 0.92653 0.57279 1.00000
  O18 O 0.42721 0.29736 0.07347 1.00000
Get direct link