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NbSb2

Alexandria ALEX

Alex-ID: agm003201347 · Space group: C2/m (#12)

Basic Information

Formula
NbSb2
Alex-ID
agm003201347
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.36
ų
Cell a
5.4897
Å
Cell b
5.4897
Å
Cell c
8.4133
Å
α angle
61.87
°
β angle
61.87
°
γ angle
39.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSb2
Nb
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2842
eV/atom
Corrected total energy
-38.3343
eV
Raw total energy
-38.3343
eV

Electronic Structure

Indirect band gap
0.0116
eV
Direct band gap
0.0657
eV
DOS at Fermi level
1.3115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

NbSb2

Computed at

2021-12-03 03:37:18.880664

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: agm003201347).

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 agm003201347
data_agm003201347
_cell_length_a     5.48970
_cell_length_b     5.48970
_cell_length_c     8.41328
_cell_angle_alpha  61.87213
_cell_angle_beta   61.87213
_cell_angle_gamma  39.06723
_cell_volume       138.36497
_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
  Nb1 Nb 0.15172 0.15172 0.80982 1.00000
  Nb2 Nb 0.84828 0.84828 0.19018 1.00000
  Sb1 Sb 0.40488 0.40488 0.88827 1.00000
  Sb2 Sb 0.59512 0.59512 0.11173 1.00000
  Sb3 Sb 0.85113 0.85113 0.53580 1.00000
  Sb4 Sb 0.14887 0.14887 0.46420 1.00000
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