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Si(Ni3B)2

Alexandria ALEX

Alex-ID: agm005695511 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Si(Ni3B)2
Alex-ID
agm005695511
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.66
ų
Cell a
6.1076
Å
Cell b
6.1076
Å
Cell c
6.1076
Å
α angle
102.88
°
β angle
112.33
°
γ angle
113.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(Ni3B)2
Si
2.00 · 11.1%
Ni
12.00 · 66.7%
B
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-113.4293
eV
Raw total energy
-113.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.3956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ni2B Si2Ni6B

Computed at

2023-07-06 11:21:30.578698

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: agm005695511).

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 agm005695511
data_agm005695511
_cell_length_a     6.10759
_cell_length_b     6.10759
_cell_length_c     6.10759
_cell_angle_alpha  102.88420
_cell_angle_beta   112.32778
_cell_angle_gamma  113.39788
_cell_volume       173.65511
_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 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.51816 0.70686 0.81130 1.00000
  Ni2 Ni 0.48184 0.29314 0.18870 1.00000
  Ni3 Ni 0.10444 0.29314 0.81130 1.00000
  Ni4 Ni 0.89556 0.70686 0.18870 1.00000
  Ni5 Ni 0.80490 0.75830 0.56320 1.00000
  Ni6 Ni 0.19510 0.24170 0.43680 1.00000
  Ni7 Ni 0.19510 0.75830 0.95340 1.00000
  Ni8 Ni 0.80490 0.24170 0.04660 1.00000
  Ni9 Ni 0.68836 0.35994 0.67158 1.00000
  Ni10 Ni 0.31164 0.64006 0.32842 1.00000
  Ni11 Ni 0.31164 0.98322 0.67158 1.00000
  Ni12 Ni 0.68836 0.01678 0.32842 1.00000
  B1 B 0.50000 0.38065 0.88065 1.00000
  B2 B 0.50000 0.61935 0.11935 1.00000
  B3 B 0.65518 1.00000 0.65518 1.00000
  B4 B 0.34482 0.00000 0.34482 1.00000
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