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Na4ScPa3N8

Alexandria ALEX

Alex-ID: agm004736070 · Space group: R-3m (#166)

Basic Information

Formula
Na4ScPa3N8
Alex-ID
agm004736070
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.24
ų
Cell a
6.9961
Å
Cell b
6.9779
Å
Cell c
6.9977
Å
α angle
120.09
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4ScPa3N8
Na
4.00 · 25.0%
Sc
1.00 · 6.3%
Pa
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-1.2140
eV/atom
Corrected total energy
-123.1473
eV
Raw total energy
-123.1473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.6930
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaPaN2 NaN3 ScN Na

Computed at

2023-02-04 23:11:58.145822

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: agm004736070).

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 agm004736070
data_agm004736070
_cell_length_a     6.99610
_cell_length_b     6.97788
_cell_length_c     6.99769
_cell_angle_alpha  120.09372
_cell_angle_beta   119.99249
_cell_angle_gamma  90.00000
_cell_volume       241.24146
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  N1 N 0.23027 0.68570 0.95571 1.00000
  N2 N 0.23018 0.68574 0.46037 1.00000
  N3 N 0.26900 0.30733 0.53801 1.00000
  N4 N 0.72544 0.68570 0.95571 1.00000
  N5 N 0.27456 0.31430 0.04429 1.00000
  N6 N 0.73100 0.69267 0.46199 1.00000
  N7 N 0.76982 0.31426 0.53963 1.00000
  N8 N 0.76973 0.31430 0.04429 1.00000
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