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ScNb

Alexandria ALEX

Alex-ID: agm002016891 · Space group: Cmmm (#65)

Basic Information

Formula
ScNb
Alex-ID
agm002016891
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.52
ų
Cell a
3.1222
Å
Cell b
7.8679
Å
Cell c
6.7790
Å
α angle
90.00
°
β angle
90.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNb
Sc
4.00 · 50.0%
Nb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
0.1266
eV/atom
Corrected total energy
-64.5925
eV
Raw total energy
-64.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
9.4947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_674_spg65

Decomposition

Nb Sc

Computed at

2021-11-13 04:32:46.071366

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: agm002016891).

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 agm002016891
data_agm002016891
_cell_length_a     3.12218
_cell_length_b     7.86789
_cell_length_c     6.77897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.50977
_cell_angle_gamma  90.00000
_cell_volume       166.51888
_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
  Sc1 Sc 0.50000 0.79829 0.50000 1.00000
  Sc2 Sc 0.50000 0.20171 0.50000 1.00000
  Sc3 Sc 0.50000 0.29829 0.00000 1.00000
  Sc4 Sc 0.50000 0.70171 0.00000 1.00000
  Nb1 Nb 0.99262 0.00000 0.18913 1.00000
  Nb2 Nb 0.00738 0.00000 0.81087 1.00000
  Nb3 Nb 0.99262 0.50000 0.68913 1.00000
  Nb4 Nb 0.00738 0.50000 0.31087 1.00000
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