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PrN2O

Alexandria ALEX

Alex-ID: agm005703596 · Space group: Cmcm (#63)

Basic Information

Formula
PrN2O
Alex-ID
agm005703596
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
145.99
ų
Cell a
3.7883
Å
Cell b
6.3377
Å
Cell c
6.3719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrN2O
Pr
2.00 · 25.0%
N
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3451
eV/atom
Formation energy
-1.4881
eV/atom
Corrected total energy
-63.1992
eV
Raw total energy
-61.7946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9313_spg63

Decomposition

PrN3O PrN4 Pr2O3

Computed at

2023-07-13 03:31:21.494742

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: agm005703596).

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 agm005703596
data_agm005703596
_cell_length_a     3.78831
_cell_length_b     6.33772
_cell_length_c     6.37194
_cell_angle_alpha  89.99940
_cell_angle_beta   89.99943
_cell_angle_gamma  107.38974
_cell_volume       145.99336
_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 0.64978 0.29956 0.25000 1.00000
  Pr2 Pr 0.35022 0.70044 0.75000 1.00000
  N1 N 0.66297 0.32594 0.65857 1.00000
  N2 N 0.33703 0.67406 0.15857 1.00000
  N3 N 0.33703 0.67406 0.34143 1.00000
  N4 N 0.66297 0.32594 0.84143 1.00000
  O1 O 0.06260 0.12520 0.25000 1.00000
  O2 O 0.93740 0.87480 0.75000 1.00000
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