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HEAS Data Platform · Materials Science Database

Sc2Si7Ni12

Alexandria ALEX

Alex-ID: agm025206465 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Sc2Si7Ni12
Alex-ID
agm025206465
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
260.72
ų
Cell a
9.1962
Å
Cell b
9.1962
Å
Cell c
3.5598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Si7Ni12
Sc
2.00 · 9.5%
Si
7.00 · 33.3%
Ni
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.6768
eV/atom
Corrected total energy
-134.2432
eV
Raw total energy
-134.2432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

ScSi3Ni5 SiNi2

Computed at

2024-10-15 18:17:43.382799

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: agm025206465).

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 agm025206465
data_agm025206465
_cell_length_a     9.19624
_cell_length_b     9.19624
_cell_length_c     3.55980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.72198
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.50000 1.00000
  Si1 Si 0.33333 0.66667 0.50000 1.00000
  Si2 Si 0.04987 0.78882 0.50000 1.00000
  Si3 Si 0.73895 0.95013 0.50000 1.00000
  Si4 Si 0.21118 0.26105 0.50000 1.00000
  Si5 Si 0.62773 0.55069 0.00000 1.00000
  Si6 Si 0.92296 0.37227 0.00000 1.00000
  Si7 Si 0.44931 0.07704 0.00000 1.00000
  Ni1 Ni 0.90176 0.61517 0.00000 1.00000
  Ni2 Ni 0.71342 0.09824 0.00000 1.00000
  Ni3 Ni 0.38483 0.28658 0.00000 1.00000
  Ni4 Ni 0.23977 0.79078 0.00000 1.00000
  Ni5 Ni 0.55101 0.76023 0.00000 1.00000
  Ni6 Ni 0.20922 0.44899 0.00000 1.00000
  Ni7 Ni 0.05470 0.54355 0.50000 1.00000
  Ni8 Ni 0.48885 0.94530 0.50000 1.00000
  Ni9 Ni 0.45645 0.51115 0.50000 1.00000
  Ni10 Ni 0.77339 0.72421 0.50000 1.00000
  Ni11 Ni 0.95082 0.22661 0.50000 1.00000
  Ni12 Ni 0.27579 0.04918 0.50000 1.00000
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