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NaP2N3

Alexandria ALEX

Alex-ID: agm003424331 · Space group: P2_1/m (#11)

Basic Information

Formula
NaP2N3
Alex-ID
agm003424331
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
129.69
ų
Cell a
3.8156
Å
Cell b
4.6371
Å
Cell c
7.4925
Å
α angle
78.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaP2N3
Na
2.00 · 16.7%
P
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.6081
eV/atom
Formation energy
-0.1270
eV/atom
Corrected total energy
-73.5160
eV
Raw total energy
-73.5160
eV

Electronic Structure

Indirect band gap
1.2211
eV
Direct band gap
1.6746
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1455_spg11

Decomposition

NaPN2 NaP7 Na3P6N11

Computed at

2022-02-13 18:53:08.138699

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: agm003424331).

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 agm003424331
data_agm003424331
_cell_length_a     3.81563
_cell_length_b     4.63710
_cell_length_c     7.49248
_cell_angle_alpha  78.04508
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.69263
_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
  Na1 Na 0.25000 0.54099 0.88449 1.00000
  Na2 Na 0.75000 0.45901 0.11551 1.00000
  P1 P 0.25000 0.51627 0.36709 1.00000
  P2 P 0.75000 0.48373 0.63291 1.00000
  P3 P 0.75000 0.01796 0.85497 1.00000
  P4 P 0.25000 0.98204 0.14503 1.00000
  N1 N 0.75000 0.72331 0.76619 1.00000
  N2 N 0.25000 0.27669 0.23381 1.00000
  N3 N 0.75000 0.55363 0.40799 1.00000
  N4 N 0.25000 0.44637 0.59201 1.00000
  N5 N 0.25000 0.03578 0.91137 1.00000
  N6 N 0.75000 0.96422 0.08863 1.00000
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