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HEAS Data Platform · Materials Science Database

SrSi2Ni

Alexandria ALEX

Alex-ID: agm005702597 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
SrSi2Ni
Alex-ID
agm005702597
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
148.89
ų
Cell a
4.3073
Å
Cell b
4.0447
Å
Cell c
8.7819
Å
α angle
103.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSi2Ni
Sr
2.00 · 25.0%
Si
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.4562
eV/atom
Corrected total energy
-40.2883
eV
Raw total energy
-40.2883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
4.5161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

SrSi2Ni

Computed at

2023-07-13 12:03:45.879513

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: agm005702597).

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 agm005702597
data_agm005702597
_cell_length_a     4.30734
_cell_length_b     4.04468
_cell_length_c     8.78193
_cell_angle_alpha  103.31380
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.88533
_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 0.85501 0.71002 1.00000
  Sr2 Sr 0.00000 0.14499 0.28998 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.70985 0.41971 1.00000
  Si4 Si 0.50000 0.29015 0.58029 1.00000
  Ni1 Ni 0.50000 0.57194 0.14388 1.00000
  Ni2 Ni 0.50000 0.42806 0.85612 1.00000
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