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Pr5(IO6)2

Alexandria ALEX

Alex-ID: agm005682492 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr5(IO6)2
Alex-ID
agm005682492
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.89
ų
Cell a
6.4978
Å
Cell b
7.2785
Å
Cell c
7.7196
Å
α angle
105.45
°
β angle
90.00
°
γ angle
116.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(IO6)2
Pr
5.00 · 26.3%
I
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-2.6601
eV/atom
Corrected total energy
-137.0604
eV
Raw total energy
-128.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2361
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C12_320_spg12

Decomposition

Pr3IO7 Pr(IO3)3 I

Computed at

2023-06-26 02:05:14.748464

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: agm005682492).

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 agm005682492
data_agm005682492
_cell_length_a     6.49775
_cell_length_b     7.27852
_cell_length_c     7.71959
_cell_angle_alpha  105.44828
_cell_angle_beta   90.00000
_cell_angle_gamma  116.51069
_cell_volume       311.89213
_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 0.29900 0.59799 0.63629 1.00000
  Pr2 Pr 0.30473 0.60947 0.17161 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.69527 0.39053 0.82839 1.00000
  Pr5 Pr 0.70100 0.40201 0.36371 1.00000
  I1 I 0.75357 0.00000 0.00000 1.00000
  I2 I 0.24643 0.00000 0.00000 1.00000
  O1 O 0.00080 0.00160 0.18398 1.00000
  O2 O 0.10345 0.66440 0.91496 1.00000
  O3 O 0.56094 0.66440 0.91496 1.00000
  O4 O 0.09414 0.69196 0.42526 1.00000
  O5 O 0.59782 0.69196 0.42526 1.00000
  O6 O 0.50135 0.00271 0.80898 1.00000
  O7 O 0.49865 0.99729 0.19102 1.00000
  O8 O 0.90586 0.30804 0.57474 1.00000
  O9 O 0.40218 0.30804 0.57474 1.00000
  O10 O 0.89655 0.33560 0.08504 1.00000
  O11 O 0.43906 0.33560 0.08504 1.00000
  O12 O 0.99920 0.99840 0.81602 1.00000
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