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Pm2IO8

Alexandria ALEX

Alex-ID: agm005879321 · Space group: P-1 (#2)

Basic Information

Formula
Pm2IO8
Alex-ID
agm005879321
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.32
ų
Cell a
4.3412
Å
Cell b
6.3732
Å
Cell c
7.7306
Å
α angle
92.24
°
β angle
81.18
°
γ angle
127.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2IO8
Pm
2.00 · 18.2%
I
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2677
eV/atom
Formation energy
-1.9045
eV/atom
Corrected total energy
-71.6668
eV
Raw total energy
-66.0485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1030
eV
DOS at Fermi level
3.4444
Total magnetisation
2.9985
μB

Additional Information

Prototype ID

AB2C8_2068_spg2

Decomposition

PmO8 PmIO4 PmO2

Computed at

2023-10-20 10:31:46

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: agm005879321).

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 agm005879321
data_agm005879321
_cell_length_a     4.34118
_cell_length_b     6.37324
_cell_length_c     7.73055
_cell_angle_alpha  92.24109
_cell_angle_beta   81.18052
_cell_angle_gamma  127.91627
_cell_volume       166.32279
_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 0.66634 0.47788 0.74608 1.00000
  Pm2 Pm 0.33366 0.52212 0.25392 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  O1 O 0.05602 0.75245 0.17062 1.00000
  O2 O 0.48288 0.28594 0.04567 1.00000
  O3 O 0.74115 0.40998 0.44532 1.00000
  O4 O 0.22234 0.92353 0.81018 1.00000
  O5 O 0.25885 0.59002 0.55468 1.00000
  O6 O 0.51712 0.71406 0.95433 1.00000
  O7 O 0.94398 0.24755 0.82938 1.00000
  O8 O 0.77766 0.07647 0.18982 1.00000
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