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ScSiNi

Alexandria ALEX

Alex-ID: agm070524821 · Space group: Imm2 (#44)

Basic Information

Formula
ScSiNi
Alex-ID
agm070524821
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
90.43
ų
Cell a
5.1585
Å
Cell b
5.1585
Å
Cell c
5.1585
Å
α angle
134.27
°
β angle
101.42
°
γ angle
95.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSiNi
Sc
2.00 · 33.3%
Si
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.8325
eV/atom
Corrected total energy
-40.0719
eV
Raw total energy
-40.0719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
4.0393
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_604_spg12

Decomposition

ScSiNi

Computed at

2025-04-16 04:26:54

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: agm070524821).

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 agm070524821
data_agm070524821
_cell_length_a     5.15848
_cell_length_b     5.15848
_cell_length_c     5.15848
_cell_angle_alpha  134.26951
_cell_angle_beta   101.41833
_cell_angle_gamma  95.96926
_cell_volume       90.42922
_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
  Sc1 Sc 0.39248 0.39248 0.00000 1.00000
  Sc2 Sc 0.81891 0.31891 0.50000 1.00000
  Si1 Si 0.80976 0.01834 0.79142 1.00000
  Si2 Si 0.22691 0.01834 0.20858 1.00000
  Ni1 Ni 0.39426 0.68769 0.70657 1.00000
  Ni2 Ni 0.98111 0.68769 0.29343 1.00000
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