Pa(IO3)3

Alexandria ALEX

Alex-ID: agm005998321 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Pa(IO3)3

Alex-ID

agm005998321

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

509.52

Å³

Cell a

8.9088

Cell b

10.2439

Cell c

7.6647

α angle

70.56

β angle

54.47

γ angle

64.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pa(IO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0836

eV/atom

Formation energy

-1.5440

eV/atom

Corrected total energy

-157.6889

Raw total energy

-145.0476

Electronic Structure

Indirect band gap

2.0208

Direct band gap

2.0340

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_407_spg9

Decomposition

PaIO5 I2O5 I

Computed at

2023-08-10 15:36:08.766877

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: agm005998321).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005998321
data_agm005998321
_cell_length_a     8.90877
_cell_length_b     10.24392
_cell_length_c     7.66470
_cell_angle_alpha  70.55629
_cell_angle_beta   54.46707
_cell_angle_gamma  64.22567
_cell_volume       509.52175
_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
  Pa1 Pa 0.97839 0.51829 0.01795 1.00000
  Pa2 Pa 0.48538 0.01829 0.51794 1.00000
  I1 I 0.62474 0.60154 0.66409 1.00000
  I2 I 0.10963 0.10154 0.16408 1.00000
  I3 I 0.99673 0.92995 0.91020 1.00000
  I4 I 0.16311 0.42995 0.41020 1.00000
  I5 I 0.49675 0.25286 0.83158 1.00000
  I6 I 0.41881 0.75286 0.33158 1.00000
  O1 O 0.33964 0.23773 0.40627 1.00000
  O2 O 0.01637 0.73773 0.90627 1.00000
  O3 O 0.30471 0.38245 0.77267 1.00000
  O4 O 0.54017 0.88245 0.27268 1.00000
  O5 O 0.22194 0.92986 0.63079 1.00000
  O6 O 0.21742 0.42985 0.13079 1.00000
  O7 O 0.64681 0.62166 0.15520 1.00000
  O8 O 0.57634 0.12167 0.65519 1.00000
  O9 O 0.73712 0.01759 0.26166 1.00000
  O10 O 0.98364 0.51760 0.76166 1.00000
  O11 O 0.59019 0.80168 0.65854 1.00000
  O12 O 0.94958 0.30168 0.15854 1.00000
  O13 O 0.31089 0.54033 0.31931 1.00000
  O14 O 0.82948 0.04032 0.81931 1.00000
  O15 O 0.67647 0.35022 0.66206 1.00000
  O16 O 0.31125 0.85023 0.16207 1.00000
  O17 O 0.18512 0.07333 0.88754 1.00000
  O18 O 0.85400 0.57333 0.38753 1.00000

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