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LaNbO4

Alexandria ALEX

Alex-ID: agm003733701 · Space group: P2_1/c (#14)

Basic Information

Formula
LaNbO4
Alex-ID
agm003733701
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
175.55
ų
Cell a
5.2384
Å
Cell b
5.8875
Å
Cell c
5.9498
Å
α angle
106.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNbO4
La
2.00 · 16.7%
Nb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-3.4387
eV/atom
Corrected total energy
-110.9250
eV
Raw total energy
-105.3067
eV

Electronic Structure

Indirect band gap
2.0412
eV
Direct band gap
2.0504
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_56_spg14

Decomposition

LaNbO4

Computed at

2022-04-18 19:44:47.435341

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: agm003733701).

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 agm003733701
data_agm003733701
_cell_length_a     5.23838
_cell_length_b     5.88750
_cell_length_c     5.94979
_cell_angle_alpha  106.92044
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.55370
_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 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.27264 0.79549 0.10874 1.00000
  O2 O 0.22736 0.29549 0.10874 1.00000
  O3 O 0.63817 0.60511 0.32119 1.00000
  O4 O 0.13817 0.89489 0.67881 1.00000
  O5 O 0.86183 0.10511 0.32119 1.00000
  O6 O 0.36183 0.39489 0.67881 1.00000
  O7 O 0.77264 0.70451 0.89126 1.00000
  O8 O 0.72736 0.20451 0.89126 1.00000
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