Navigation

HEAS Data Platform · Materials Science Database

SrSiNiN

Alexandria ALEX

Alex-ID: agm005209284 · Space group: P4/nmm (#129)

Basic Information

Formula
SrSiNiN
Alex-ID
agm005209284
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
126.30
ų
Cell a
3.8042
Å
Cell b
3.8042
Å
Cell c
8.7274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSiNiN
Sr
2.00 · 25.0%
Si
2.00 · 25.0%
Ni
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.9009
eV/atom
Corrected total energy
-48.9049
eV
Raw total energy
-48.9049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

SrSiNi2 SrSiN2

Computed at

2022-07-10 16:03:53.101270

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: agm005209284).

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 agm005209284
data_agm005209284
_cell_length_a     3.80419
_cell_length_b     3.80419
_cell_length_c     8.72738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.30172
_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 0.00000 0.50000 0.85216 1.00000
  Sr2 Sr 0.50000 0.00000 0.14784 1.00000
  Si1 Si 0.00000 0.50000 0.34668 1.00000
  Si2 Si 0.50000 0.00000 0.65332 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.84814 1.00000
  N2 N 0.00000 0.50000 0.15186 1.00000
Get direct link