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Nb3SbC

Alexandria ALEX

Alex-ID: agm003722720 · Space group: C2/m (#12)

Basic Information

Formula
Nb3SbC
Alex-ID
agm003722720
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.96
ų
Cell a
3.6811
Å
Cell b
7.2099
Å
Cell c
7.5803
Å
α angle
72.58
°
β angle
90.00
°
γ angle
104.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3SbC
Nb
6.00 · 60.0%
Sb
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3753
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-87.6203
eV
Raw total energy
-87.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
5.2777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5263_spg12

Decomposition

Nb3Sb Nb5Sb4 Nb6C5

Computed at

2022-04-15 13:28:33.417290

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: agm003722720).

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 agm003722720
data_agm003722720
_cell_length_a     3.68109
_cell_length_b     7.20987
_cell_length_c     7.58027
_cell_angle_alpha  72.57865
_cell_angle_beta   90.00000
_cell_angle_gamma  104.79026
_cell_volume       184.95534
_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 0.04338 0.08676 0.15345 1.00000
  Nb2 Nb 0.95662 0.91324 0.84655 1.00000
  Nb3 Nb 0.68814 0.37627 0.88831 1.00000
  Nb4 Nb 0.31186 0.62373 0.11169 1.00000
  Nb5 Nb 0.82865 0.65729 0.43147 1.00000
  Nb6 Nb 0.17135 0.34271 0.56853 1.00000
  Sb1 Sb 0.35735 0.71470 0.69352 1.00000
  Sb2 Sb 0.64265 0.28530 0.30648 1.00000
  C1 C 0.10518 0.21036 0.86203 1.00000
  C2 C 0.89482 0.78964 0.13797 1.00000
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