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Na3PN5

Alexandria ALEX

Alex-ID: agm072426239 · Space group: P1 (#1)

Basic Information

Formula
Na3PN5
Alex-ID
agm072426239
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.55
ų
Cell a
3.4360
Å
Cell b
6.1183
Å
Cell c
8.0702
Å
α angle
102.87
°
β angle
93.35
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3PN5
Na
3.00 · 33.3%
P
1.00 · 11.1%
N
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
-0.2776
eV/atom
Corrected total energy
-51.6280
eV
Raw total energy
-51.6280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1455_spg1

Decomposition

NaPN2 Na NaN3

Computed at

2024-09-24 19:35:17.930176

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: agm072426239).

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 agm072426239
data_agm072426239
_cell_length_a     3.43602
_cell_length_b     6.11831
_cell_length_c     8.07023
_cell_angle_alpha  102.87264
_cell_angle_beta   93.35298
_cell_angle_gamma  103.73359
_cell_volume       159.55018
_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 0.54278 0.36243 0.77335 1.00000
  Na2 Na 0.31148 0.84752 0.90374 1.00000
  Na3 Na 0.71264 0.63438 0.22272 1.00000
  P1 P 0.02709 0.25615 0.04611 1.00000
  N1 N 0.12470 0.50135 0.99448 1.00000
  N2 N 0.86581 0.02290 0.43241 1.00000
  N3 N 0.26015 0.63291 0.59958 1.00000
  N4 N 0.23252 0.62011 0.45485 1.00000
  N5 N 0.92284 0.12224 0.57275 1.00000
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