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Sr3NiN3

Alexandria ALEX

Alex-ID: agm005236497 · Space group: P6_3/m (#176)

Basic Information

Formula
Sr3NiN3
Alex-ID
agm005236497
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
264.03
ų
Cell a
7.5357
Å
Cell b
7.5357
Å
Cell c
5.3686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3NiN3
Sr
6.00 · 42.9%
Ni
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.5859
eV/atom
Corrected total energy
-77.6220
eV
Raw total energy
-77.6220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
12.4206
Total magnetisation
0.0227
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

SrNiN SrN

Computed at

2023-05-06 17:53:45.132165

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: agm005236497).

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 agm005236497
data_agm005236497
_cell_length_a     7.53573
_cell_length_b     7.53573
_cell_length_c     5.36864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       264.02545
_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
  Sr1 Sr 0.91626 0.63671 0.25000 1.00000
  Sr2 Sr 0.72045 0.08374 0.25000 1.00000
  Sr3 Sr 0.36329 0.27955 0.25000 1.00000
  Sr4 Sr 0.08374 0.36329 0.75000 1.00000
  Sr5 Sr 0.27955 0.91626 0.75000 1.00000
  Sr6 Sr 0.63671 0.72045 0.75000 1.00000
  Ni1 Ni 0.66667 0.33333 0.75000 1.00000
  Ni2 Ni 0.33333 0.66667 0.25000 1.00000
  N1 N 0.89094 0.58433 0.75000 1.00000
  N2 N 0.69339 0.10906 0.75000 1.00000
  N3 N 0.41567 0.30661 0.75000 1.00000
  N4 N 0.10906 0.41567 0.25000 1.00000
  N5 N 0.30661 0.89094 0.25000 1.00000
  N6 N 0.58433 0.69339 0.25000 1.00000
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