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Na3Pa3MoN8

Alexandria ALEX

Alex-ID: agm004701993 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3Pa3MoN8
Alex-ID
agm004701993
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.79
ų
Cell a
6.8708
Å
Cell b
6.8705
Å
Cell c
6.9628
Å
α angle
119.61
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pa3MoN8
Na
3.00 · 20.0%
Pa
3.00 · 20.0%
Mo
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-1.1579
eV/atom
Corrected total energy
-124.2729
eV
Raw total energy
-124.2729
eV

Electronic Structure

Indirect band gap
0.9408
eV
Direct band gap
1.1509
eV
DOS at Fermi level
-0.0315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

NaPaN2 Na3MoN3 Pa7N12 MoN

Computed at

2023-02-12 09:09:11.431192

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: agm004701993).

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 agm004701993
data_agm004701993
_cell_length_a     6.87078
_cell_length_b     6.87046
_cell_length_c     6.96285
_cell_angle_alpha  119.60795
_cell_angle_beta   89.99977
_cell_angle_gamma  119.99878
_cell_volume       233.78745
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26892 0.53783 0.30708 1.00000
  N2 N 0.73108 0.46217 0.69292 1.00000
  N3 N 0.78609 0.57218 0.32144 1.00000
  N4 N 0.21391 0.42782 0.67856 1.00000
  N5 N 0.78607 0.03507 0.32142 1.00000
  N6 N 0.21393 0.96493 0.67858 1.00000
  N7 N 0.24900 0.03506 0.32141 1.00000
  N8 N 0.75100 0.96494 0.67859 1.00000
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