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Ni2Sb

Alexandria ALEX

Alex-ID: agm010200795 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni2Sb
Alex-ID
agm010200795
Elements
2
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.75
ų
Cell a
6.6992
Å
Cell b
6.6992
Å
Cell c
6.6992
Å
α angle
147.23
°
β angle
147.23
°
γ angle
47.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Sb
Ni
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.1633
eV/atom
Corrected total energy
-32.3603
eV
Raw total energy
-32.3603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
5.2489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_753_spg15

Decomposition

Ni3Sb NiSb

Computed at

2025-04-15 20:20:47

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: agm010200795).

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 agm010200795
data_agm010200795
_cell_length_a     6.69917
_cell_length_b     6.69917
_cell_length_c     6.69917
_cell_angle_alpha  147.23088
_cell_angle_beta   147.23088
_cell_angle_gamma  47.02205
_cell_volume       87.74836
_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 0.13626 0.13626 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.86374 0.86374 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.65427 0.65427 0.00000 1.00000
  Sb2 Sb 0.34573 0.34573 0.00000 1.00000
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