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NiSb

Alexandria ALEX

Alex-ID: agm005459573 · Space group: Imm2 (#44)

Basic Information

Formula
NiSb
Alex-ID
agm005459573
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
104.66
ų
Cell a
6.3460
Å
Cell b
6.3460
Å
Cell c
6.3460
Å
α angle
146.28
°
β angle
131.89
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSb
Ni
3.00 · 50.0%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2006
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-30.1365
eV
Raw total energy
-30.1365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_95_spg8

Decomposition

NiSb

Computed at

2023-03-21 16:44:17.193329

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: agm005459573).

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 agm005459573
data_agm005459573
_cell_length_a     6.34596
_cell_length_b     6.34596
_cell_length_c     6.34596
_cell_angle_alpha  146.27616
_cell_angle_beta   131.88787
_cell_angle_gamma  60.03981
_cell_volume       104.65504
_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 0.48330 0.50000 0.98330 1.00000
  Ni2 Ni 0.65628 0.86956 0.78672 1.00000
  Ni3 Ni 0.91716 0.13044 0.78672 1.00000
  Sb1 Sb 0.50131 0.19047 0.31084 1.00000
  Sb2 Sb 0.98677 0.50000 0.48677 1.00000
  Sb3 Sb 0.12037 0.80953 0.31084 1.00000
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