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Pr3Se2NO

Alexandria ALEX

Alex-ID: agm005245058 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Pr3Se2NO
Alex-ID
agm005245058
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
496.59
ų
Cell a
12.4852
Å
Cell b
12.4852
Å
Cell c
9.9136
Å
α angle
83.73
°
β angle
83.73
°
γ angle
18.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Se2NO
Pr
9.00 · 42.9%
Se
6.00 · 28.6%
N
3.00 · 14.3%
O
3.00 · 14.3%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-2.2981
eV/atom
Corrected total energy
-150.9909
eV
Raw total energy
-148.8840
eV

Electronic Structure

Indirect band gap
1.4511
eV
Direct band gap
1.5563
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_93_spg8

Decomposition

Pr4Se3N2 Pr2SeO2

Computed at

2023-05-08 18:39:13.128853

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: agm005245058).

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 agm005245058
data_agm005245058
_cell_length_a     12.48517
_cell_length_b     12.48517
_cell_length_c     9.91361
_cell_angle_alpha  83.72772
_cell_angle_beta   83.72772
_cell_angle_gamma  18.86486
_cell_volume       496.58860
_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 0.91082 0.91082 0.36522 1.00000
  Pr2 Pr 0.09070 0.09070 0.64640 1.00000
  Pr3 Pr 0.81148 0.81148 0.97905 1.00000
  Pr4 Pr 0.18744 0.18744 0.01872 1.00000
  Pr5 Pr 0.72164 0.72164 0.32956 1.00000
  Pr6 Pr 0.27908 0.27908 0.66755 1.00000
  Pr7 Pr 0.99964 0.99964 0.01077 1.00000
  Pr8 Pr 0.53655 0.53655 0.32666 1.00000
  Pr9 Pr 0.46235 0.46235 0.68533 1.00000
  Se1 Se 0.86647 0.86647 0.67113 1.00000
  Se2 Se 0.13392 0.13392 0.33601 1.00000
  Se3 Se 0.69096 0.69096 0.65400 1.00000
  Se4 Se 0.31179 0.31179 0.33682 1.00000
  Se5 Se 0.58813 0.58813 0.95192 1.00000
  Se6 Se 0.41211 0.41211 0.00793 1.00000
  N1 N 0.72377 0.72377 0.10314 1.00000
  N2 N 0.27423 0.27423 0.89403 1.00000
  N3 N 0.99781 0.99781 0.24599 1.00000
  O1 O 0.55318 0.55318 0.56907 1.00000
  O2 O 0.44714 0.44714 0.44937 1.00000
  O3 O 0.00080 0.00080 0.75133 1.00000
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