Navigation

HEAS Data Platform · Materials Science Database

NbSiNi

Alexandria ALEX

Alex-ID: agm005649458 · Space group: P2_1/m (#11)

Basic Information

Formula
NbSiNi
Alex-ID
agm005649458
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
247.28
ų
Cell a
3.6890
Å
Cell b
6.2525
Å
Cell c
10.7209
Å
α angle
89.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSiNi
Nb
6.00 · 33.3%
Si
6.00 · 33.3%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.6957
eV/atom
Corrected total energy
-140.1820
eV
Raw total energy
-140.1820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

NbSiNi

Computed at

2023-06-18 11:18:47.976470

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: agm005649458).

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 agm005649458
data_agm005649458
_cell_length_a     3.68905
_cell_length_b     6.25251
_cell_length_c     10.72086
_cell_angle_alpha  89.52142
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.27668
_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
  Nb1 Nb 0.75000 0.52123 0.38325 1.00000
  Nb2 Nb 0.25000 0.98345 0.70564 1.00000
  Nb3 Nb 0.75000 0.01655 0.29436 1.00000
  Nb4 Nb 0.75000 0.64737 0.07588 1.00000
  Nb5 Nb 0.25000 0.47877 0.61675 1.00000
  Nb6 Nb 0.25000 0.35263 0.92412 1.00000
  Si1 Si 0.25000 0.77323 0.91094 1.00000
  Si2 Si 0.75000 0.27725 0.75295 1.00000
  Si3 Si 0.75000 0.77755 0.58040 1.00000
  Si4 Si 0.75000 0.22677 0.08906 1.00000
  Si5 Si 0.25000 0.22245 0.41960 1.00000
  Si6 Si 0.25000 0.72275 0.24705 1.00000
  Ni1 Ni 0.25000 0.99141 0.08794 1.00000
  Ni2 Ni 0.25000 0.84384 0.45572 1.00000
  Ni3 Ni 0.75000 0.64254 0.79799 1.00000
  Ni4 Ni 0.75000 0.15616 0.54428 1.00000
  Ni5 Ni 0.25000 0.35746 0.20201 1.00000
  Ni6 Ni 0.75000 0.00859 0.91206 1.00000
Get direct link