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HEAS Data Platform · Materials Science Database

SmSiNi4

Alexandria ALEX

Alex-ID: agm005272467 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
SmSiNi4
Alex-ID
agm005272467
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
83.85
ų
Cell a
4.8649
Å
Cell b
4.8649
Å
Cell c
3.9527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSiNi4
Sm
1.00 · 16.7%
Si
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5748
eV/atom
Corrected total energy
-36.7308
eV
Raw total energy
-36.7308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_28_spg187

Decomposition

SmSiNi4

Computed at

2022-12-12 09:32:26.033179

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: agm005272467).

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 agm005272467
data_agm005272467
_cell_length_a     4.86490
_cell_length_b     4.86490
_cell_length_c     3.95268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.31602
_cell_volume       83.85391
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.34285 0.65715 0.00000 1.00000
  Ni2 Ni 0.65715 0.34285 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
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