PrI3O11

Alexandria ALEX

Alex-ID: agm008290366 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

PrI3O11

Alex-ID

agm008290366

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

537.63

Å³

Cell a

7.7159

Cell b

8.4173

Cell c

10.1805

α angle

82.60

β angle

82.79

γ angle

55.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PrI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3176

eV/atom

Corrected total energy

-167.4785

Raw total energy

-152.0281

Electronic Structure

Indirect band gap

1.5688

Direct band gap

1.6705

DOS at Fermi level

0.0000

Total magnetisation

3.8680

μB

Additional Information

Prototype ID

AB3C11_23_spg2

Decomposition

PrI3O11

Computed at

2025-01-14 17:18:49.837474

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: agm008290366).

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 agm008290366
data_agm008290366
_cell_length_a     7.71589
_cell_length_b     8.41731
_cell_length_c     10.18052
_cell_angle_alpha  82.60079
_cell_angle_beta   82.78511
_cell_angle_gamma  55.24830
_cell_volume       537.62764
_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 0.81238 0.83314 0.31661 1.00000
  Pr2 Pr 0.18762 0.16686 0.68339 1.00000
  I1 I 0.72193 0.10263 0.64138 1.00000
  I2 I 0.27807 0.89737 0.35862 1.00000
  I3 I 0.67256 0.65042 0.66773 1.00000
  I4 I 0.32744 0.34958 0.33227 1.00000
  I5 I 0.73611 0.23736 0.01634 1.00000
  I6 I 0.26389 0.76264 0.98366 1.00000
  O1 O 0.81959 0.25760 0.63718 1.00000
  O2 O 0.18041 0.74240 0.36282 1.00000
  O3 O 0.73461 0.08582 0.45972 1.00000
  O4 O 0.26539 0.91418 0.54028 1.00000
  O5 O 0.43672 0.27464 0.66099 1.00000
  O6 O 0.56328 0.72536 0.33901 1.00000
  O7 O 0.82114 0.70024 0.53329 1.00000
  O8 O 0.17886 0.29976 0.46671 1.00000
  O9 O 0.54913 0.88902 0.73513 1.00000
  O10 O 0.45087 0.11098 0.26487 1.00000
  O11 O 0.90486 0.48374 0.76440 1.00000
  O12 O 0.09514 0.51626 0.23560 1.00000
  O13 O 0.88089 0.02073 0.13512 1.00000
  O14 O 0.11911 0.97927 0.86488 1.00000
  O15 O 0.63566 0.15362 0.91215 1.00000
  O16 O 0.36434 0.84638 0.08785 1.00000
  O17 O 0.50701 0.40045 0.12745 1.00000
  O18 O 0.49299 0.59955 0.87255 1.00000
  O19 O 0.88577 0.71859 0.95153 1.00000
  O20 O 0.11423 0.28141 0.04847 1.00000
  O21 O 0.77081 0.74112 0.05278 1.00000
  O22 O 0.22919 0.25888 0.94722 1.00000

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