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HEAS Data Platform · Materials Science Database

NbNi6Sb

Alexandria ALEX

Alex-ID: agm005804544 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NbNi6Sb
Alex-ID
agm005804544
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
409.03
ų
Cell a
6.4263
Å
Cell b
6.4263
Å
Cell c
10.4908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNi6Sb
Nb
4.00 · 12.5%
Ni
24.00 · 75.0%
Sb
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.1842
eV/atom
Corrected total energy
-201.4770
eV
Raw total energy
-201.4770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
24.6192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

Ni3Sb NbNi3

Computed at

2023-07-25 01:20:40.559646

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: agm005804544).

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 agm005804544
data_agm005804544
_cell_length_a     6.42629
_cell_length_b     6.42629
_cell_length_c     10.49075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.24633
_cell_volume       409.02538
_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 0.75522 0.24478 0.50000 1.00000
  Nb2 Nb 0.24478 0.75522 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.75092 1.00000
  Nb4 Nb 0.00000 0.00000 0.24908 1.00000
  Ni1 Ni 0.75262 0.24738 0.74346 1.00000
  Ni2 Ni 0.12167 0.36933 0.87053 1.00000
  Ni3 Ni 0.87833 0.63067 0.87053 1.00000
  Ni4 Ni 0.24738 0.75262 0.74346 1.00000
  Ni5 Ni 0.63067 0.87833 0.87053 1.00000
  Ni6 Ni 0.36933 0.12167 0.87053 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.87948 0.62695 0.62191 1.00000
  Ni9 Ni 0.62695 0.87948 0.62191 1.00000
  Ni10 Ni 0.75262 0.24738 0.25654 1.00000
  Ni11 Ni 0.12052 0.37305 0.37809 1.00000
  Ni12 Ni 0.87948 0.62695 0.37809 1.00000
  Ni13 Ni 0.24738 0.75262 0.25654 1.00000
  Ni14 Ni 0.62695 0.87948 0.37809 1.00000
  Ni15 Ni 0.37305 0.12052 0.37809 1.00000
  Ni16 Ni 0.50000 0.50000 0.00000 1.00000
  Ni17 Ni 0.87833 0.63067 0.12947 1.00000
  Ni18 Ni 0.63067 0.87833 0.12947 1.00000
  Ni19 Ni 0.00000 0.00000 0.50000 1.00000
  Ni20 Ni 0.37305 0.12052 0.62191 1.00000
  Ni21 Ni 0.12052 0.37305 0.62191 1.00000
  Ni22 Ni 0.00000 0.00000 0.00000 1.00000
  Ni23 Ni 0.36933 0.12167 0.12947 1.00000
  Ni24 Ni 0.12167 0.36933 0.12947 1.00000
  Sb1 Sb 0.75228 0.24772 0.00000 1.00000
  Sb2 Sb 0.24772 0.75228 0.00000 1.00000
  Sb3 Sb 0.50000 0.50000 0.74886 1.00000
  Sb4 Sb 0.50000 0.50000 0.25114 1.00000
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