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LaNb2O6

Alexandria ALEX

Alex-ID: agm005709251 · Space group: C2/m (#12)

Basic Information

Formula
LaNb2O6
Alex-ID
agm005709251
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.88
ų
Cell a
3.9505
Å
Cell b
7.6075
Å
Cell c
6.0600
Å
α angle
102.11
°
β angle
109.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNb2O6
La
1.00 · 11.1%
Nb
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-3.2307
eV/atom
Corrected total energy
-83.8927
eV
Raw total energy
-79.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
4.7679
Total magnetisation
1.0128
μB

Additional Information

Prototype ID

AB2C6_127_spg12

Decomposition

Nb12O29 LaNb7O12 LaNbO4

Computed at

2023-07-09 02:21:51.213641

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: agm005709251).

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 agm005709251
data_agm005709251
_cell_length_a     3.95051
_cell_length_b     7.60751
_cell_length_c     6.06000
_cell_angle_alpha  102.11073
_cell_angle_beta   109.02310
_cell_angle_gamma  90.00000
_cell_volume       167.88466
_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
  La1 La 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.24605 0.17481 0.49210 1.00000
  Nb2 Nb 0.75395 0.82519 0.50790 1.00000
  O1 O 0.11316 0.26748 0.22631 1.00000
  O2 O 0.22963 0.88905 0.45925 1.00000
  O3 O 0.77037 0.11095 0.54075 1.00000
  O4 O 0.38662 0.36871 0.77324 1.00000
  O5 O 0.61338 0.63129 0.22676 1.00000
  O6 O 0.88684 0.73252 0.77369 1.00000
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