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Pa(N3O)2

Alexandria ALEX

Alex-ID: agm005774683 · Space group: Cmmm (#65)

Basic Information

Formula
Pa(N3O)2
Alex-ID
agm005774683
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
143.95
ų
Cell a
3.4288
Å
Cell b
6.6393
Å
Cell c
6.6963
Å
α angle
109.22
°
β angle
89.97
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(N3O)2
Pa
1.00 · 11.1%
N
6.00 · 66.7%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.5363
eV/atom
Formation energy
-0.8564
eV/atom
Corrected total energy
-74.8377
eV
Raw total energy
-73.4331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7285
eV
DOS at Fermi level
1.5361
Total magnetisation
0.9225
μB

Additional Information

Prototype ID

AB2C6_74_spg12

Decomposition

PaNO Pa2O5 N2

Computed at

2023-07-08 23:54:58.373094

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: agm005774683).

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 agm005774683
data_agm005774683
_cell_length_a     3.42883
_cell_length_b     6.63932
_cell_length_c     6.69625
_cell_angle_alpha  109.21789
_cell_angle_beta   89.96738
_cell_angle_gamma  90.04366
_cell_volume       143.94564
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00030 0.52798 0.30861 1.00000
  N2 N 0.99971 0.47201 0.69139 1.00000
  N3 N 0.00002 0.67076 0.67044 1.00000
  N4 N 0.99968 0.30603 0.52576 1.00000
  N5 N 0.00031 0.69397 0.47425 1.00000
  N6 N 0.99998 0.32924 0.32955 1.00000
  O1 O 0.49972 0.88365 0.11291 1.00000
  O2 O 0.50028 0.11635 0.88709 1.00000
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