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SrNi

Alexandria ALEX

Alex-ID: agm004460596 · Space group: I4/m (#87)

Basic Information

Formula
SrNi
Alex-ID
agm004460596
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
487.53
ų
Cell a
11.0092
Å
Cell b
11.0092
Å
Cell c
4.0224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNi
Sr
8.00 · 50.0%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
0.2013
eV/atom
Corrected total energy
-56.5657
eV
Raw total energy
-56.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2167_spg87

Decomposition

SrNi

Computed at

2022-05-30 10:32:04.458678

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: agm004460596).

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 agm004460596
data_agm004460596
_cell_length_a     11.00917
_cell_length_b     11.00917
_cell_length_c     4.02245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.52822
_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 0.23609 0.90579 0.00000 1.00000
  Sr2 Sr 0.76391 0.09421 0.00000 1.00000
  Sr3 Sr 0.09421 0.23609 0.00000 1.00000
  Sr4 Sr 0.90579 0.76391 0.00000 1.00000
  Sr5 Sr 0.73609 0.40579 0.50000 1.00000
  Sr6 Sr 0.26391 0.59421 0.50000 1.00000
  Sr7 Sr 0.59421 0.73609 0.50000 1.00000
  Sr8 Sr 0.40579 0.26391 0.50000 1.00000
  Ni1 Ni 0.45851 0.09301 0.00000 1.00000
  Ni2 Ni 0.54149 0.90699 0.00000 1.00000
  Ni3 Ni 0.90699 0.45851 0.00000 1.00000
  Ni4 Ni 0.09301 0.54149 0.00000 1.00000
  Ni5 Ni 0.95851 0.59301 0.50000 1.00000
  Ni6 Ni 0.04149 0.40699 0.50000 1.00000
  Ni7 Ni 0.40699 0.95851 0.50000 1.00000
  Ni8 Ni 0.59301 0.04149 0.50000 1.00000
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