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NiSb2

Alexandria ALEX

Alex-ID: agm005443429 · Space group: I4_1/amd (#141)

Basic Information

Formula
NiSb2
Alex-ID
agm005443429
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
133.91
ų
Cell a
13.3023
Å
Cell b
13.3023
Å
Cell c
13.3023
Å
α angle
166.20
°
β angle
166.20
°
γ angle
19.56
°

Composition

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

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
0.0128
eV/atom
Corrected total energy
-27.9807
eV
Raw total energy
-27.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
2.7688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

NiSb2

Computed at

2023-03-22 22:10:30.670275

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: agm005443429).

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 agm005443429
data_agm005443429
_cell_length_a     13.30227
_cell_length_b     13.30227
_cell_length_c     13.30227
_cell_angle_alpha  166.20016
_cell_angle_beta   166.20016
_cell_angle_gamma  19.56368
_cell_volume       133.91187
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.56158 0.56158 0.00000 1.00000
  Sb2 Sb 0.18842 0.68842 0.50000 1.00000
  Sb3 Sb 0.43842 0.43842 0.00000 1.00000
  Sb4 Sb 0.31158 0.81158 0.50000 1.00000
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