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Pa2SnN2

Alexandria ALEX

Alex-ID: agm005956554 · Space group: Fddd (#70)

Basic Information

Formula
Pa2SnN2
Alex-ID
agm005956554
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
194.30
ų
Cell a
6.0794
Å
Cell b
6.0794
Å
Cell c
6.5944
Å
α angle
107.58
°
β angle
107.58
°
γ angle
110.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2SnN2
Pa
4.00 · 40.0%
Sn
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-1.3755
eV/atom
Corrected total energy
-91.5658
eV
Raw total energy
-91.5658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

Pa3SnN4 PaSn3 PaN

Computed at

2023-08-04 02:17:29.760315

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: agm005956554).

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 agm005956554
data_agm005956554
_cell_length_a     6.07943
_cell_length_b     6.07943
_cell_length_c     6.59443
_cell_angle_alpha  107.58460
_cell_angle_beta   107.58456
_cell_angle_gamma  110.17381
_cell_volume       194.30475
_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
  Pa1 Pa 0.19267 0.30733 0.75000 1.00000
  Pa2 Pa 0.44268 0.05732 0.25000 1.00000
  Pa3 Pa 0.55732 0.94268 0.75000 1.00000
  Pa4 Pa 0.80733 0.69267 0.25000 1.00000
  Sn1 Sn 0.87491 0.62509 0.75000 1.00000
  Sn2 Sn 0.12509 0.37491 0.25000 1.00000
  N1 N 0.25154 0.00146 0.50309 1.00000
  N2 N 0.50146 0.75154 0.00309 1.00000
  N3 N 0.74846 0.99854 0.49691 1.00000
  N4 N 0.49854 0.24846 0.99691 1.00000
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