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Nb2SiSb4

Alexandria ALEX

Alex-ID: agm012250797 · Space group: P-4m2 (#115)

Basic Information

Formula
Nb2SiSb4
Alex-ID
agm012250797
Elements
3
Sites
7
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
158.16
ų
Cell a
4.5206
Å
Cell b
4.5206
Å
Cell c
7.7394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2SiSb4
Nb
2.00 · 28.6%
Si
1.00 · 14.3%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6347
eV/atom
Formation energy
0.3232
eV/atom
Corrected total energy
-39.7898
eV
Raw total energy
-39.7898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5160
Total magnetisation
1.4377
μB

Additional Information

Prototype ID

AB2C4_0_spg139

Decomposition

NbSiSb Sb NbSb2

Computed at

2024-06-27 13:15:46.961060

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: agm012250797).

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 agm012250797
data_agm012250797
_cell_length_a     4.52061
_cell_length_b     4.52061
_cell_length_c     7.73944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.16217
_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 0.50000 0.00000 0.76307 1.00000
  Nb2 Nb 0.00000 0.50000 0.23693 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.16719 1.00000
  Sb2 Sb 0.00000 0.50000 0.83281 1.00000
  Sb3 Sb 0.50000 0.50000 0.50000 1.00000
  Sb4 Sb 0.00000 0.00000 0.50000 1.00000
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