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NaPaSN

Alexandria ALEX

Alex-ID: agm005199640 · Space group: P3m1 (#156)

Basic Information

Formula
NaPaSN
Alex-ID
agm005199640
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
81.94
ų
Cell a
3.7501
Å
Cell b
3.7509
Å
Cell c
7.6924
Å
α angle
104.07
°
β angle
104.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPaSN
Na
1.00 · 25.0%
Pa
1.00 · 25.0%
S
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
-1.5817
eV/atom
Corrected total energy
-29.2243
eV
Raw total energy
-28.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2215
eV
DOS at Fermi level
1.8804
Total magnetisation
0.9831
μB

Additional Information

Prototype ID

ABCD_53_spg156

Decomposition

Pa2SN2 Na2S

Computed at

2022-07-10 15:38:15.444372

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: agm005199640).

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 agm005199640
data_agm005199640
_cell_length_a     3.75013
_cell_length_b     3.75089
_cell_length_c     7.69240
_cell_angle_alpha  104.06922
_cell_angle_beta   104.00192
_cell_angle_gamma  120.00392
_cell_volume       81.94109
_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 0.06976 0.60848 0.34484 1.00000
  Pa1 Pa 0.21772 0.42237 0.82292 1.00000
  S1 S 0.15434 0.02603 0.09465 1.00000
  N1 N 0.43608 0.97392 0.70725 1.00000
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