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Sc4Ga(Si2Ni)2

Alexandria ALEX

Alex-ID: agm020071252 · Space group: C2/m (#12)

Basic Information

Formula
Sc4Ga(Si2Ni)2
Alex-ID
agm020071252
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.12
ų
Cell a
7.4363
Å
Cell b
7.4363
Å
Cell c
6.5289
Å
α angle
72.79
°
β angle
107.21
°
γ angle
148.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ga(Si2Ni)2
Sc
4.00 · 36.4%
Ga
1.00 · 9.1%
Si
4.00 · 36.4%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8237
eV/atom
Corrected total energy
-70.6763
eV
Raw total energy
-70.6763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

Sc4Ga(Si2Ni)2

Computed at

2025-01-16 05:12:07

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: agm020071252).

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 agm020071252
data_agm020071252
_cell_length_a     7.43627
_cell_length_b     7.43627
_cell_length_c     6.52886
_cell_angle_alpha  72.78897
_cell_angle_beta   107.21103
_cell_angle_gamma  148.96831
_cell_volume       177.12470
_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 0.65473 0.34527 0.43449 1.00000
  Sc2 Sc 0.34527 0.65473 0.56551 1.00000
  Sc3 Sc 0.58267 0.41733 0.87652 1.00000
  Sc4 Sc 0.41733 0.58267 0.12348 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.93393 0.06607 0.83885 1.00000
  Si2 Si 0.06607 0.93393 0.16115 1.00000
  Si3 Si 0.80450 0.19550 0.24764 1.00000
  Si4 Si 0.19550 0.80450 0.75236 1.00000
  Ni1 Ni 0.77854 0.22146 0.87163 1.00000
  Ni2 Ni 0.22146 0.77854 0.12837 1.00000
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