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HEAS Data Platform · Materials Science Database

Nb5Ni41B12

Alexandria ALEX

Alex-ID: agm005239895 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nb5Ni41B12
Alex-ID
agm005239895
Elements
3
Sites
58
Space group
R-3m (#166)
Crystal system
trigonal
Volume
591.41
ų
Cell a
12.9514
Å
Cell b
12.9514
Å
Cell c
12.9514
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Ni41B12
Nb
5.00 · 8.6%
Ni
41.00 · 70.7%
B
12.00 · 20.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3334
eV/atom
Corrected total energy
-386.9545
eV
Raw total energy
-386.9545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.6790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B12C41_0_spg166

Decomposition

Nb3(Ni10B3)2 Nb2(Ni7B2)3

Computed at

2023-03-17 09:32:24.853613

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: agm005239895).

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 agm005239895
data_agm005239895
_cell_length_a     12.95143
_cell_length_b     12.95143
_cell_length_c     12.95143
_cell_angle_alpha  33.56171
_cell_angle_beta   33.56171
_cell_angle_gamma  33.56171
_cell_volume       591.41215
_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 0.62467 0.62467 0.62467 1.00000
  Nb2 Nb 0.12537 0.12537 0.12537 1.00000
  Nb3 Nb 0.87463 0.87463 0.87463 1.00000
  Nb4 Nb 0.37533 0.37533 0.37533 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.42258 0.96211 0.42258 1.00000
  Ni2 Ni 0.92365 0.46083 0.92365 1.00000
  Ni3 Ni 0.42258 0.42258 0.96211 1.00000
  Ni4 Ni 0.92365 0.92365 0.46083 1.00000
  Ni5 Ni 0.19248 0.19248 0.19248 1.00000
  Ni6 Ni 0.69222 0.69222 0.69222 1.00000
  Ni7 Ni 0.96211 0.42258 0.42258 1.00000
  Ni8 Ni 0.46083 0.92365 0.92365 1.00000
  Ni9 Ni 0.07635 0.53917 0.07635 1.00000
  Ni10 Ni 0.57742 0.03789 0.57742 1.00000
  Ni11 Ni 0.07635 0.07635 0.53917 1.00000
  Ni12 Ni 0.57742 0.57742 0.03789 1.00000
  Ni13 Ni 0.30778 0.30778 0.30778 1.00000
  Ni14 Ni 0.80752 0.80752 0.80752 1.00000
  Ni15 Ni 0.53917 0.07635 0.07635 1.00000
  Ni16 Ni 0.03789 0.57742 0.57742 1.00000
  Ni17 Ni 0.00000 0.34317 0.65683 1.00000
  Ni18 Ni 0.50000 0.84066 0.15934 1.00000
  Ni19 Ni 0.65683 0.34317 0.00000 1.00000
  Ni20 Ni 0.15934 0.84066 0.50000 1.00000
  Ni21 Ni 0.82628 0.17341 0.82628 1.00000
  Ni22 Ni 0.33164 0.66903 0.33164 1.00000
  Ni23 Ni 1.00000 0.65683 0.34317 1.00000
  Ni24 Ni 0.50000 0.15934 0.84066 1.00000
  Ni25 Ni 0.82628 0.82628 0.17341 1.00000
  Ni26 Ni 0.33164 0.33164 0.66903 1.00000
  Ni27 Ni 0.65683 1.00000 0.34317 1.00000
  Ni28 Ni 0.15934 0.50000 0.84066 1.00000
  Ni29 Ni 0.33097 0.66836 0.66836 1.00000
  Ni30 Ni 0.82659 0.17372 0.17372 1.00000
  Ni31 Ni 0.66836 0.66836 0.33097 1.00000
  Ni32 Ni 0.17372 0.17372 0.82659 1.00000
  Ni33 Ni 0.66836 0.33097 0.66836 1.00000
  Ni34 Ni 0.17372 0.82659 0.17372 1.00000
  Ni35 Ni 0.17341 0.82628 0.82628 1.00000
  Ni36 Ni 0.66903 0.33164 0.33164 1.00000
  Ni37 Ni 0.34317 0.65683 0.00000 1.00000
  Ni38 Ni 0.84066 0.15934 0.50000 1.00000
  Ni39 Ni 0.84066 0.50000 0.15934 1.00000
  Ni40 Ni 0.34317 0.00000 0.65683 1.00000
  Ni41 Ni 0.50000 0.50000 0.50000 1.00000
  B1 B 0.36565 0.90235 0.36565 1.00000
  B2 B 0.86739 0.39869 0.86739 1.00000
  B3 B 0.60131 0.13261 0.13261 1.00000
  B4 B 0.09765 0.63435 0.63435 1.00000
  B5 B 0.13261 0.13261 0.60131 1.00000
  B6 B 0.63435 0.63435 0.09765 1.00000
  B7 B 0.13261 0.60131 0.13261 1.00000
  B8 B 0.63435 0.09765 0.63435 1.00000
  B9 B 0.36565 0.36565 0.90235 1.00000
  B10 B 0.86739 0.86739 0.39869 1.00000
  B11 B 0.90235 0.36565 0.36565 1.00000
  B12 B 0.39869 0.86739 0.86739 1.00000
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