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La(IO3)3

Alexandria ALEX

Alex-ID: agm012854563 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La(IO3)3
Alex-ID
agm012854563
Elements
3
Sites
26
Space group
R-3 (#148)
Crystal system
trigonal
Volume
478.40
ų
Cell a
7.8726
Å
Cell b
7.8726
Å
Cell c
7.8726
Å
α angle
83.21
°
β angle
83.21
°
γ angle
83.21
°

Composition

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

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-1.4688
eV/atom
Corrected total energy
-146.5915
eV
Raw total energy
-133.9502
eV

Electronic Structure

Indirect band gap
4.0645
eV
Direct band gap
4.0910
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_43_spg148

Decomposition

La(IO3)3

Computed at

2025-01-21 16:46:13

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: agm012854563).

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 agm012854563
data_agm012854563
_cell_length_a     7.87259
_cell_length_b     7.87259
_cell_length_c     7.87259
_cell_angle_alpha  83.20591
_cell_angle_beta   83.20591
_cell_angle_gamma  83.20591
_cell_volume       478.39634
_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
  La1 La 0.82893 0.82893 0.82893 1.00000
  La2 La 0.17107 0.17107 0.17107 1.00000
  I1 I 0.29585 0.86364 0.57388 1.00000
  I2 I 0.86364 0.57388 0.29585 1.00000
  I3 I 0.57388 0.29585 0.86364 1.00000
  I4 I 0.70415 0.13636 0.42612 1.00000
  I5 I 0.13636 0.42612 0.70415 1.00000
  I6 I 0.42612 0.70415 0.13636 1.00000
  O1 O 0.22500 0.73127 0.42465 1.00000
  O2 O 0.73127 0.42465 0.22500 1.00000
  O3 O 0.42465 0.22500 0.73127 1.00000
  O4 O 0.77500 0.26873 0.57535 1.00000
  O5 O 0.26873 0.57535 0.77500 1.00000
  O6 O 0.57535 0.77500 0.26873 1.00000
  O7 O 0.31148 0.06498 0.42867 1.00000
  O8 O 0.06498 0.42867 0.31148 1.00000
  O9 O 0.30304 0.90760 0.06751 1.00000
  O10 O 0.06751 0.30304 0.90760 1.00000
  O11 O 0.90760 0.06751 0.30304 1.00000
  O12 O 0.69696 0.09240 0.93249 1.00000
  O13 O 0.93249 0.69696 0.09240 1.00000
  O14 O 0.09240 0.93249 0.69696 1.00000
  O15 O 0.57133 0.68852 0.93502 1.00000
  O16 O 0.93502 0.57133 0.68852 1.00000
  O17 O 0.68852 0.93502 0.57133 1.00000
  O18 O 0.42867 0.31148 0.06498 1.00000
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