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NbAl2O6

Alexandria ALEX

Alex-ID: agm003503514 · Space group: P4_2/mnm (#136)

Basic Information

Formula
NbAl2O6
Alex-ID
agm003503514
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
184.66
ų
Cell a
4.5745
Å
Cell b
4.5745
Å
Cell c
8.8244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAl2O6
Nb
2.00 · 11.1%
Al
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-2.9945
eV/atom
Corrected total energy
-148.5216
eV
Raw total energy
-140.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.2118
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

NbAlO4 AlO5 Al2O3

Computed at

2022-03-10 09:24:46.809172

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: agm003503514).

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 agm003503514
data_agm003503514
_cell_length_a     4.57445
_cell_length_b     4.57445
_cell_length_c     8.82442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.65621
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.33494 1.00000
  Al2 Al 0.50000 0.50000 0.83494 1.00000
  Al3 Al 0.50000 0.50000 0.16506 1.00000
  Al4 Al 0.00000 0.00000 0.66506 1.00000
  O1 O 0.29770 0.29770 0.32723 1.00000
  O2 O 0.70230 0.70230 0.32723 1.00000
  O3 O 0.20230 0.79770 0.82723 1.00000
  O4 O 0.79770 0.20230 0.82723 1.00000
  O5 O 0.20230 0.79770 0.17277 1.00000
  O6 O 0.79770 0.20230 0.17277 1.00000
  O7 O 0.29770 0.29770 0.67277 1.00000
  O8 O 0.70230 0.70230 0.67277 1.00000
  O9 O 0.31120 0.31120 0.00000 1.00000
  O10 O 0.68880 0.68880 0.00000 1.00000
  O11 O 0.18880 0.81120 0.50000 1.00000
  O12 O 0.81120 0.18880 0.50000 1.00000
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