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HEAS Data Platform · Materials Science Database

Sc4Si4Ni3

Alexandria ALEX

Alex-ID: agm005508456 · Space group: Immm (#71)

Basic Information

Formula
Sc4Si4Ni3
Alex-ID
agm005508456
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.14
ų
Cell a
8.7711
Å
Cell b
8.7711
Å
Cell c
8.7711
Å
α angle
161.48
°
β angle
124.92
°
γ angle
58.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Si4Ni3
Ni
3.00 · 27.3%
Sc
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5485
eV/atom
Formation energy
-0.3320
eV/atom
Corrected total energy
-68.0220
eV
Raw total energy
-68.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
9.6972
Total magnetisation
1.5736
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

ScSiNi Sc3Si3Ni2

Computed at

2023-03-15 11:07:54.853637

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: agm005508456).

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 agm005508456
data_agm005508456
_cell_length_a     8.77111
_cell_length_b     8.77111
_cell_length_c     8.77111
_cell_angle_alpha  161.47688
_cell_angle_beta   124.91597
_cell_angle_gamma  58.62950
_cell_volume       175.14485
_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
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.09584 0.09584 1.00000 1.00000
  Ni3 Ni 0.90416 0.90416 0.00000 1.00000
  Sc1 Sc 0.16507 0.34746 0.81761 1.00000
  Sc2 Sc 0.83493 0.65254 0.18239 1.00000
  Sc3 Sc 0.47015 0.65254 0.81761 1.00000
  Sc4 Sc 0.52985 0.34746 0.18239 1.00000
  Si1 Si 0.77644 0.27644 0.50000 1.00000
  Si2 Si 0.22356 0.72356 0.50000 1.00000
  Si3 Si 0.83434 0.50000 0.33434 1.00000
  Si4 Si 0.16566 0.50000 0.66566 1.00000
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