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ScNbO4

Alexandria ALEX

Alex-ID: agm002173757 · Space group: C2/c (#15)

Basic Information

Formula
ScNbO4
Alex-ID
agm002173757
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
136.71
ų
Cell a
5.0071
Å
Cell b
5.1001
Å
Cell c
6.3811
Å
α angle
111.96
°
β angle
111.49
°
γ angle
93.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNbO4
Sc
2.00 · 16.7%
Nb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-3.4335
eV/atom
Corrected total energy
-113.6701
eV
Raw total energy
-108.0518
eV

Electronic Structure

Indirect band gap
3.1724
eV
Direct band gap
3.2843
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

ScNbO4

Computed at

2018-06-15 19:20:25

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: agm002173757).

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 agm002173757
data_agm002173757
_cell_length_a     5.00709
_cell_length_b     5.10007
_cell_length_c     6.38115
_cell_angle_alpha  111.96285
_cell_angle_beta   111.48581
_cell_angle_gamma  93.74359
_cell_volume       136.70652
_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 0.37844 0.12843 0.75688 1.00000
  Sc2 Sc 0.62156 0.87157 0.24312 1.00000
  Nb1 Nb 0.86080 0.61078 0.72158 1.00000
  Nb2 Nb 0.13920 0.38922 0.27842 1.00000
  O1 O 0.43889 0.21098 0.43281 1.00000
  O2 O 0.99392 0.72185 0.43283 1.00000
  O3 O 0.56111 0.78902 0.56719 1.00000
  O4 O 0.00608 0.27815 0.56717 1.00000
  O5 O 0.77856 0.10633 0.07454 1.00000
  O6 O 0.29593 0.46822 0.07452 1.00000
  O7 O 0.22144 0.89367 0.92546 1.00000
  O8 O 0.70407 0.53178 0.92548 1.00000
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