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Sr3Ni3N5

Alexandria ALEX

Alex-ID: agm005241985 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr3Ni3N5
Alex-ID
agm005241985
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.66
ų
Cell a
6.0878
Å
Cell b
7.3784
Å
Cell c
8.4390
Å
α angle
67.32
°
β angle
71.59
°
γ angle
81.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ni3N5
Sr
6.00 · 27.3%
Ni
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
-0.3633
eV/atom
Corrected total energy
-132.3582
eV
Raw total energy
-132.3582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
11.0345
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C5_35_spg2

Decomposition

SrNiN SrN6 Ni

Computed at

2023-05-09 03:19:40.630813

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: agm005241985).

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 agm005241985
data_agm005241985
_cell_length_a     6.08783
_cell_length_b     7.37843
_cell_length_c     8.43901
_cell_angle_alpha  67.31659
_cell_angle_beta   71.59027
_cell_angle_gamma  81.28592
_cell_volume       331.65687
_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 0.86913 0.41077 0.38672 1.00000
  Sr2 Sr 0.13087 0.58923 0.61328 1.00000
  Sr3 Sr 0.20011 0.87238 0.13366 1.00000
  Sr4 Sr 0.79989 0.12762 0.86634 1.00000
  Sr5 Sr 0.51577 0.69269 0.77667 1.00000
  Sr6 Sr 0.48423 0.30731 0.22333 1.00000
  Ni1 Ni 0.09670 0.33555 0.02550 1.00000
  Ni2 Ni 0.90330 0.66445 0.97450 1.00000
  Ni3 Ni 0.83315 0.98726 0.43265 1.00000
  Ni4 Ni 0.16685 0.01274 0.56735 1.00000
  Ni5 Ni 0.60161 0.80748 0.31988 1.00000
  Ni6 Ni 0.39839 0.19252 0.68012 1.00000
  N1 N 0.90767 0.14899 0.20409 1.00000
  N2 N 0.09233 0.85101 0.79591 1.00000
  N3 N 0.82245 0.73301 0.44422 1.00000
  N4 N 0.17755 0.26699 0.55578 1.00000
  N5 N 0.16730 0.52975 0.08960 1.00000
  N6 N 0.83270 0.47025 0.91040 1.00000
  N7 N 0.33674 0.92625 0.39560 1.00000
  N8 N 0.66326 0.07375 0.60440 1.00000
  N9 N 0.65689 0.73746 0.13083 1.00000
  N10 N 0.34311 0.26254 0.86917 1.00000
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