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HEAS Data Platform · Materials Science Database

SiNi6Sb

Alexandria ALEX

Alex-ID: agm005757453 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SiNi6Sb
Alex-ID
agm005757453
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
95.01
ų
Cell a
3.6358
Å
Cell b
3.6358
Å
Cell c
7.1873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiNi6Sb
Si
1.00 · 12.5%
Ni
6.00 · 75.0%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.2854
eV/atom
Corrected total energy
-46.5319
eV
Raw total energy
-46.5319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Ni3Sb SiNi3

Computed at

2023-07-25 02:47:48.117868

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: agm005757453).

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 agm005757453
data_agm005757453
_cell_length_a     3.63584
_cell_length_b     3.63584
_cell_length_c     7.18730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.01109
_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
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.26879 1.00000
  Ni4 Ni 0.50000 0.00000 0.73121 1.00000
  Ni5 Ni 0.00000 0.50000 0.26879 1.00000
  Ni6 Ni 0.00000 0.50000 0.73121 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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