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Pr(IO3)3

Alexandria ALEX

Alex-ID: agm005258237 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pr(IO3)3
Alex-ID
agm005258237
Elements
3
Sites
26
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
423.74
ų
Cell a
6.9604
Å
Cell b
8.6646
Å
Cell c
7.0260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.3926
eV/atom
Formation energy
-1.0761
eV/atom
Corrected total energy
-136.0940
eV
Raw total energy
-123.4528
eV

Electronic Structure

Indirect band gap
0.2480
eV
Direct band gap
0.3994
eV
DOS at Fermi level
3.7762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_106_spg59

Decomposition

Pr(IO3)3

Computed at

2023-05-10 23:27:14.290216

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: agm005258237).

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 agm005258237
data_agm005258237
_cell_length_a     6.96043
_cell_length_b     8.66463
_cell_length_c     7.02604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.73692
_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
  Pr1 Pr 0.51122 0.00000 0.00000 1.00000
  Pr2 Pr 0.48878 0.50000 0.50000 1.00000
  I1 I 0.02862 0.50000 0.22030 1.00000
  I2 I 0.02862 0.50000 0.77970 1.00000
  I3 I 0.97138 0.00000 0.27970 1.00000
  I4 I 0.97138 0.00000 0.72030 1.00000
  I5 I 0.47459 0.50000 0.00000 1.00000
  I6 I 0.52541 0.00000 0.50000 1.00000
  O1 O 0.22038 0.00000 0.20039 1.00000
  O2 O 0.22038 0.00000 0.79961 1.00000
  O3 O 0.77962 0.50000 0.29961 1.00000
  O4 O 0.77962 0.50000 0.70039 1.00000
  O5 O 0.96573 0.34929 0.00000 1.00000
  O6 O 0.96573 0.65071 0.00000 1.00000
  O7 O 0.03427 0.15071 0.50000 1.00000
  O8 O 0.03427 0.84929 0.50000 1.00000
  O9 O 0.37525 0.64303 0.80927 1.00000
  O10 O 0.37525 0.64303 0.19073 1.00000
  O11 O 0.37525 0.35697 0.80927 1.00000
  O12 O 0.37525 0.35697 0.19073 1.00000
  O13 O 0.62475 0.85697 0.69073 1.00000
  O14 O 0.62475 0.85697 0.30927 1.00000
  O15 O 0.62475 0.14303 0.69073 1.00000
  O16 O 0.62475 0.14303 0.30927 1.00000
  O17 O 0.86417 0.00000 0.00000 1.00000
  O18 O 0.13583 0.50000 0.50000 1.00000
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