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PaNiSnN

Alexandria ALEX

Alex-ID: agm005203434 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaNiSnN
Alex-ID
agm005203434
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
136.48
ų
Cell a
4.1817
Å
Cell b
4.1817
Å
Cell c
7.8047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiSnN
Pa
2.00 · 25.0%
Ni
2.00 · 25.0%
Sn
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-0.8771
eV/atom
Corrected total energy
-61.4925
eV
Raw total energy
-61.4925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
5.0098
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Pa3SnN4 Ni6Sn5 Pa2Ni7 Pa3Ni3Sn4

Computed at

2022-07-10 15:32:26.835150

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: agm005203434).

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 agm005203434
data_agm005203434
_cell_length_a     4.18170
_cell_length_b     4.18170
_cell_length_c     7.80469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.47762
_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 0.00000 0.50000 0.86921 1.00000
  Pa2 Pa 0.50000 0.00000 0.13079 1.00000
  Ni1 Ni 0.50000 0.00000 0.69322 1.00000
  Ni2 Ni 0.00000 0.50000 0.30678 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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