Navigation

HEAS Data Platform · Materials Science Database

PrInSeO2

Alexandria ALEX

Alex-ID: agm005010013 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrInSeO2
Alex-ID
agm005010013
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
206.81
ų
Cell a
4.2340
Å
Cell b
7.1275
Å
Cell c
7.7512
Å
α angle
117.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrInSeO2
Pr
2.00 · 20.0%
In
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-2.3184
eV/atom
Corrected total energy
-65.1054
eV
Raw total energy
-62.2962
eV

Electronic Structure

Indirect band gap
1.6804
eV
Direct band gap
1.6804
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

In2Se3 Pr2SeO2 PrInO3

Computed at

2022-07-04 22:13:57.221555

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: agm005010013).

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 agm005010013
data_agm005010013
_cell_length_a     4.23404
_cell_length_b     7.12746
_cell_length_c     7.75123
_cell_angle_alpha  117.85731
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.80884
_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 0.25000 0.68407 0.94633 1.00000
  Pr2 Pr 0.75000 0.31593 0.05367 1.00000
  In1 In 0.25000 0.65655 0.45218 1.00000
  In2 In 0.75000 0.34345 0.54782 1.00000
  Se1 Se 0.25000 0.01087 0.76682 1.00000
  Se2 Se 0.75000 0.98913 0.23318 1.00000
  O1 O 0.75000 0.54342 0.40064 1.00000
  O2 O 0.25000 0.45658 0.59936 1.00000
  O3 O 0.75000 0.50082 0.86345 1.00000
  O4 O 0.25000 0.49918 0.13655 1.00000
Get direct link