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NaPa(NbN2)4

Alexandria ALEX

Alex-ID: agm004921079 · Space group: R3m (#160)

Basic Information

Formula
NaPa(NbN2)4
Alex-ID
agm004921079
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
184.99
ų
Cell a
6.4271
Å
Cell b
6.4271
Å
Cell c
6.3648
Å
α angle
59.68
°
β angle
59.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPa(NbN2)4
Na
1.00 · 7.1%
Pa
1.00 · 7.1%
Nb
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
-1.0137
eV/atom
Corrected total energy
-128.9089
eV
Raw total energy
-128.9089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2122
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

NaNbN2 Nb5N6 NaN3 Pa7N12

Computed at

2022-07-02 13:21:25.814192

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: agm004921079).

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 agm004921079
data_agm004921079
_cell_length_a     6.42710
_cell_length_b     6.42710
_cell_length_c     6.36484
_cell_angle_alpha  59.67587
_cell_angle_beta   59.67587
_cell_angle_gamma  60.00000
_cell_volume       184.99389
_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 0.99221 0.99221 0.02338 1.00000
  Pa1 Pa 0.40329 0.40329 0.79013 1.00000
  Nb1 Nb 0.62343 0.62343 0.12970 1.00000
  Nb2 Nb 0.00615 0.49082 0.49688 1.00000
  Nb3 Nb 0.49082 0.00615 0.49688 1.00000
  Nb4 Nb 0.00615 0.00615 0.49688 1.00000
  N1 N 0.23992 0.80002 0.72015 1.00000
  N2 N 0.80002 0.23992 0.72015 1.00000
  N3 N 0.23992 0.23992 0.72015 1.00000
  N4 N 0.24591 0.24591 0.26227 1.00000
  N5 N 0.72461 0.24961 0.30117 1.00000
  N6 N 0.24961 0.72461 0.30117 1.00000
  N7 N 0.72461 0.72461 0.30117 1.00000
  N8 N 0.75337 0.75337 0.73990 1.00000
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