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NiSb5

Alexandria ALEX

Alex-ID: agm005481649 · Space group: Cm (#8)

Basic Information

Formula
NiSb5
Alex-ID
agm005481649
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
171.24
ų
Cell a
6.6851
Å
Cell b
6.6851
Å
Cell c
7.1223
Å
α angle
93.22
°
β angle
93.22
°
γ angle
32.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSb5
Ni
1.00 · 16.7%
Sb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2064
eV/atom
Formation energy
0.1061
eV/atom
Corrected total energy
-25.7594
eV
Raw total energy
-25.7594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_302_spg8

Decomposition

NiSb2 Sb

Computed at

2023-03-21 17:23:48.328880

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: agm005481649).

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 agm005481649
data_agm005481649
_cell_length_a     6.68506
_cell_length_b     6.68506
_cell_length_c     7.12233
_cell_angle_alpha  93.22391
_cell_angle_beta   93.22391
_cell_angle_gamma  32.60967
_cell_volume       171.23990
_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
  Ni1 Ni 0.02888 0.02888 0.97943 1.00000
  Sb1 Sb 0.63709 0.63709 0.76721 1.00000
  Sb2 Sb 0.38456 0.38456 0.14275 1.00000
  Sb3 Sb 0.41516 0.41516 0.74831 1.00000
  Sb4 Sb 0.02806 0.02806 0.36261 1.00000
  Sb5 Sb 0.67292 0.67292 0.16635 1.00000
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