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Pm(IO3)2

Alexandria ALEX

Alex-ID: agm005653828 · Space group: C2/c (#15)

Basic Information

Formula
Pm(IO3)2
Alex-ID
agm005653828
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
340.71
ų
Cell a
7.9528
Å
Cell b
7.4118
Å
Cell c
7.4118
Å
α angle
98.68
°
β angle
66.40
°
γ angle
66.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(IO3)2
Pm
2.00 · 11.1%
I
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1959
eV/atom
Formation energy
-1.4786
eV/atom
Corrected total energy
-101.8148
eV
Raw total energy
-93.3873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3032_spg15

Decomposition

PmIO4 I2O5 I

Computed at

2023-07-09 02:35:02.122473

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: agm005653828).

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 agm005653828
data_agm005653828
_cell_length_a     7.95280
_cell_length_b     7.41183
_cell_length_c     7.41183
_cell_angle_alpha  98.68392
_cell_angle_beta   66.39805
_cell_angle_gamma  66.39806
_cell_volume       340.71375
_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
  Pm1 Pm 0.25000 0.08598 0.91402 1.00000
  Pm2 Pm 0.75000 0.91402 0.08598 1.00000
  I1 I 0.31411 0.54621 0.73480 1.00000
  I2 I 0.18589 0.26520 0.45379 1.00000
  I3 I 0.68589 0.45379 0.26520 1.00000
  I4 I 0.81411 0.73480 0.54621 1.00000
  O1 O 0.54900 0.74535 0.59500 1.00000
  O2 O 0.95100 0.40500 0.25465 1.00000
  O3 O 0.45100 0.25465 0.40500 1.00000
  O4 O 0.04900 0.59500 0.74535 1.00000
  O5 O 0.79557 0.89278 0.37791 1.00000
  O6 O 0.70443 0.62209 0.10722 1.00000
  O7 O 0.20443 0.10722 0.62209 1.00000
  O8 O 0.29557 0.37791 0.89278 1.00000
  O9 O 0.15826 0.80901 0.95836 1.00000
  O10 O 0.34174 0.04164 0.19099 1.00000
  O11 O 0.84174 0.19099 0.04164 1.00000
  O12 O 0.65826 0.95836 0.80901 1.00000
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