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NiBiSb

Alexandria ALEX

Alex-ID: agm005703099 · Space group: P2_1/c (#14)

Basic Information

Formula
NiBiSb
Alex-ID
agm005703099
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
277.16
ų
Cell a
5.3200
Å
Cell b
6.8464
Å
Cell c
7.6094
Å
α angle
90.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBiSb
Ni
4.00 · 33.3%
Bi
4.00 · 33.3%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-56.3373
eV
Raw total energy
-56.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
4.3494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10424_spg33

Decomposition

Bi NiSb

Computed at

2023-06-17 23:02:14.474748

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: agm005703099).

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 agm005703099
data_agm005703099
_cell_length_a     5.32003
_cell_length_b     6.84640
_cell_length_c     7.60944
_cell_angle_alpha  90.24524
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.15660
_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 0.49292 0.23339 0.63429 1.00000
  Ni2 Ni 0.99292 0.76661 0.86571 1.00000
  Ni3 Ni 0.50708 0.76661 0.36571 1.00000
  Ni4 Ni 0.00708 0.23339 0.13429 1.00000
  Bi1 Bi 0.26510 0.57313 0.10847 1.00000
  Bi2 Bi 0.23490 0.57313 0.60847 1.00000
  Bi3 Bi 0.73490 0.42687 0.89153 1.00000
  Bi4 Bi 0.76510 0.42687 0.39153 1.00000
  Sb1 Sb 0.77755 0.93324 0.60398 1.00000
  Sb2 Sb 0.72245 0.93324 0.10398 1.00000
  Sb3 Sb 0.22245 0.06676 0.39602 1.00000
  Sb4 Sb 0.27755 0.06676 0.89602 1.00000
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