Navigation

HEAS Data Platform · Materials Science Database

Pr2IO2

Alexandria ALEX

Alex-ID: agm003387487 · Space group: Fddd (#70)

Basic Information

Formula
Pr2IO2
Alex-ID
agm003387487
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
224.17
ų
Cell a
7.0866
Å
Cell b
6.9715
Å
Cell c
6.3489
Å
α angle
73.53
°
β angle
56.07
°
γ angle
59.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2IO2
Pr
4.00 · 40.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-2.8248
eV/atom
Corrected total energy
-70.3168
eV
Raw total energy
-67.5077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.8720
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

Pr2O3 PrIO Pr

Computed at

2022-02-11 09:41:09.774246

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: agm003387487).

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 agm003387487
data_agm003387487
_cell_length_a     7.08663
_cell_length_b     6.97151
_cell_length_c     6.34886
_cell_angle_alpha  73.52956
_cell_angle_beta   56.06887
_cell_angle_gamma  59.47255
_cell_volume       224.17456
_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 0.55060 0.74999 0.89879 1.00000
  Pr2 Pr 0.80071 0.24999 0.39856 1.00000
  Pr3 Pr 0.44939 0.25001 0.10121 1.00000
  Pr4 Pr 0.19928 0.75001 0.60144 1.00000
  I1 I 0.87475 0.75012 0.25036 1.00000
  I2 I 0.12524 0.24988 0.74964 1.00000
  O1 O 0.49999 0.50018 0.24988 1.00000
  O2 O 0.74986 0.00018 0.75012 1.00000
  O3 O 0.25013 0.99982 0.24988 1.00000
  O4 O 0.50001 0.49982 0.75012 1.00000
Get direct link