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Sc4Si4Ni3

Alexandria ALEX

Alex-ID: agm005508487 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Sc4Si4Ni3
Alex-ID
agm005508487
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
188.51
ų
Cell a
7.5766
Å
Cell b
7.5766
Å
Cell c
7.5766
Å
α angle
152.97
°
β angle
103.77
°
γ angle
82.60
°

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
0.4150
eV/atom
Formation energy
-0.4655
eV/atom
Corrected total energy
-69.4905
eV
Raw total energy
-69.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
5.7198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_43_spg71

Decomposition

ScSiNi Sc3Si3Ni2

Computed at

2023-03-15 10:50:22.565082

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: agm005508487).

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 agm005508487
data_agm005508487
_cell_length_a     7.57662
_cell_length_b     7.57662
_cell_length_c     7.57662
_cell_angle_alpha  152.97445
_cell_angle_beta   103.76507
_cell_angle_gamma  82.60294
_cell_volume       188.51129
_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 0.10108 0.10108 1.00000 1.00000
  Ni3 Ni 0.89892 0.89892 0.00000 1.00000
  Sc1 Sc 0.71663 0.21663 0.50000 1.00000
  Sc2 Sc 0.28337 0.78337 0.50000 1.00000
  Sc3 Sc 0.74554 0.50000 0.24554 1.00000
  Sc4 Sc 0.25446 0.50000 0.75446 1.00000
  Si1 Si 0.98462 0.19231 0.79231 1.00000
  Si2 Si 0.01538 0.80769 0.20769 1.00000
  Si3 Si 0.60000 0.80769 0.79231 1.00000
  Si4 Si 0.40000 0.19231 0.20769 1.00000
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