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NbBi2Sb

Alexandria ALEX

Alex-ID: agm002867293 · Space group: I-42d (#122)

Basic Information

Formula
NbBi2Sb
Alex-ID
agm002867293
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
312.49
ų
Cell a
6.7255
Å
Cell b
6.7255
Å
Cell c
8.3872
Å
α angle
66.36
°
β angle
66.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBi2Sb
Sb
2.00 · 25.0%
Nb
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8698
eV/atom
Formation energy
0.7123
eV/atom
Corrected total energy
-38.2101
eV
Raw total energy
-38.2101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
2.8974
Total magnetisation
3.9376
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Nb5Sb4 Bi NbSb2

Computed at

2016-03-17 08:13:19

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: agm002867293).

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 agm002867293
data_agm002867293
_cell_length_a     6.72553
_cell_length_b     6.72553
_cell_length_c     8.38715
_cell_angle_alpha  66.36289
_cell_angle_beta   66.36289
_cell_angle_gamma  90.00000
_cell_volume       312.49239
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.59297 0.12500 0.25000 1.00000
  Bi2 Bi 0.15703 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.40703 0.75000 1.00000
  Bi4 Bi 0.87500 0.84297 0.75000 1.00000
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