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NbZn2O6

Alexandria ALEX

Alex-ID: agm097108685 · Space group: Pm (#6)

Basic Information

Formula
NbZn2O6
Alex-ID
agm097108685
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
133.46
ų
Cell a
3.7086
Å
Cell b
4.0562
Å
Cell c
8.8732
Å
α angle
89.15
°
β angle
90.05
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZn2O6
Nb
1.00 · 11.1%
Zn
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
-1.8492
eV/atom
Corrected total energy
-59.0187
eV
Raw total energy
-54.8049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
2.8169
Total magnetisation
1.0381
μB

Additional Information

Prototype ID

AB2C6_3073_spg38

Decomposition

Nb2ZnO6 ZnO6 ZnO

Computed at

2025-04-07 04:54:39

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: agm097108685).

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 agm097108685
data_agm097108685
_cell_length_a     3.70857
_cell_length_b     4.05623
_cell_length_c     8.87323
_cell_angle_alpha  89.15171
_cell_angle_beta   90.05060
_cell_angle_gamma  90.00755
_cell_volume       133.46362
_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 0.44438 0.38614 0.75469 1.00000
  Zn1 Zn 0.94569 0.45905 0.06067 1.00000
  Zn2 Zn 0.94393 0.45709 0.45621 1.00000
  O1 O 0.44533 0.44571 0.98714 1.00000
  O2 O 0.44400 0.43430 0.51107 1.00000
  O3 O 0.44416 0.94100 0.76838 1.00000
  O4 O 0.94380 0.11473 0.24883 1.00000
  O5 O 0.94430 0.47767 0.71434 1.00000
  O6 O 0.94440 0.78431 0.24867 1.00000
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