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NiSb2

Alexandria ALEX

Alex-ID: agm005462737 · Space group: Cm (#8)

Basic Information

Formula
NiSb2
Alex-ID
agm005462737
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.79
ų
Cell a
6.4075
Å
Cell b
6.4075
Å
Cell c
6.7970
Å
α angle
58.39
°
β angle
58.39
°
γ angle
34.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSb2
Ni
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
-0.0102
eV/atom
Corrected total energy
-28.1188
eV
Raw total energy
-28.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
3.1375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

NiSb2

Computed at

2023-03-21 16:43:58.250993

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: agm005462737).

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 agm005462737
data_agm005462737
_cell_length_a     6.40752
_cell_length_b     6.40752
_cell_length_c     6.79696
_cell_angle_alpha  58.39325
_cell_angle_beta   58.39325
_cell_angle_gamma  34.39178
_cell_volume       131.78737
_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 0.97554 0.97554 0.12142 1.00000
  Ni2 Ni 0.68162 0.68162 0.47714 1.00000
  Sb1 Sb 0.33784 0.33784 0.42652 1.00000
  Sb2 Sb 0.43444 0.43444 0.85998 1.00000
  Sb3 Sb 0.07613 0.07613 0.38649 1.00000
  Sb4 Sb 0.66110 0.66110 0.89512 1.00000
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