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Na3Pa2SnN6

Alexandria ALEX

Alex-ID: agm004635472 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pa2SnN6
Alex-ID
agm004635472
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.70
ų
Cell a
6.0444
Å
Cell b
6.0444
Å
Cell c
6.0773
Å
α angle
98.30
°
β angle
98.30
°
γ angle
122.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pa2SnN6
Na
3.00 · 25.0%
Pa
2.00 · 16.7%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
-0.8427
eV/atom
Corrected total energy
-84.7847
eV
Raw total energy
-84.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
7.9573
Total magnetisation
0.5692
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na7Sn12 NaPaN2 Pa7N12 NaN3

Computed at

2022-06-28 07:32:56.018554

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: agm004635472).

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 agm004635472
data_agm004635472
_cell_length_a     6.04443
_cell_length_b     6.04443
_cell_length_c     6.07727
_cell_angle_alpha  98.30230
_cell_angle_beta   98.30230
_cell_angle_gamma  122.02229
_cell_volume       179.69995
_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 0.15876 0.84124 0.50000 1.00000
  Na2 Na 0.84124 0.15876 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.33510 0.66490 0.00000 1.00000
  Pa2 Pa 0.66490 0.33510 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92955 0.59426 0.80446 1.00000
  N2 N 0.73501 0.73501 0.19914 1.00000
  N3 N 0.07045 0.40574 0.19554 1.00000
  N4 N 0.59426 0.92955 0.80446 1.00000
  N5 N 0.26499 0.26499 0.80086 1.00000
  N6 N 0.40574 0.07045 0.19554 1.00000
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