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HEAS Data Platform · Materials Science Database

Si4Ni9B2

Alexandria ALEX

Alex-ID: agm005250078 · Space group: I-42m (#121)

Basic Information

Formula
Si4Ni9B2
Alex-ID
agm005250078
Elements
3
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
156.45
ų
Cell a
6.4471
Å
Cell b
6.4471
Å
Cell c
6.4471
Å
α angle
96.13
°
β angle
96.13
°
γ angle
141.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4Ni9B2
Si
4.00 · 26.7%
Ni
9.00 · 60.0%
B
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.4649
eV/atom
Corrected total energy
-94.0757
eV
Raw total energy
-94.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_92_spg121

Decomposition

Si2Ni6B B SiNi2

Computed at

2023-05-06 21:20:43.788553

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: agm005250078).

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 agm005250078
data_agm005250078
_cell_length_a     6.44711
_cell_length_b     6.44711
_cell_length_c     6.44711
_cell_angle_alpha  96.13153
_cell_angle_beta   96.13153
_cell_angle_gamma  141.84827
_cell_volume       156.45066
_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 0.63474 0.94475 0.00000 1.00000
  Si2 Si 0.94475 0.63474 0.00000 1.00000
  Si3 Si 0.05525 0.05525 0.68998 1.00000
  Si4 Si 0.36526 0.36526 0.31002 1.00000
  Ni1 Ni 0.66871 0.45247 0.62505 1.00000
  Ni2 Ni 0.82743 0.04367 0.37495 1.00000
  Ni3 Ni 0.17257 0.54753 0.21624 1.00000
  Ni4 Ni 0.33129 0.95633 0.78376 1.00000
  Ni5 Ni 0.95633 0.33129 0.78376 1.00000
  Ni6 Ni 0.54753 0.17257 0.21624 1.00000
  Ni7 Ni 0.04367 0.82743 0.37495 1.00000
  Ni8 Ni 0.45247 0.66871 0.62505 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.50000 0.50000 1.00000
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