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Li2NdNb2O7

Alexandria ALEX

Alex-ID: agm002284517 · Space group: Imm2 (#44)

Basic Information

Formula
Li2NdNb2O7
Alex-ID
agm002284517
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
149.08
ų
Cell a
4.0147
Å
Cell b
3.9942
Å
Cell c
9.7186
Å
α angle
101.87
°
β angle
101.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NdNb2O7
Nb
2.00 · 16.7%
Nd
1.00 · 8.3%
O
7.00 · 58.3%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-3.0316
eV/atom
Corrected total energy
-99.8259
eV
Raw total energy
-94.9099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

LiNbO2 NdNbO4 Li3NbO4

Computed at

2018-11-11 02:43:16

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: agm002284517).

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 agm002284517
data_agm002284517
_cell_length_a     4.01474
_cell_length_b     3.99418
_cell_length_c     9.71865
_cell_angle_alpha  101.86687
_cell_angle_beta   101.92015
_cell_angle_gamma  90.00494
_cell_volume       149.07752
_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 0.61856 0.61342 0.22680 1.00000
  Nb2 Nb 0.39177 0.38645 0.77320 1.00000
  Nd1 Nd 0.04622 0.99985 1.00000 1.00000
  O1 O 0.09334 0.59595 0.19197 1.00000
  O2 O 0.27556 0.28381 0.56771 1.00000
  O3 O 0.41096 0.90606 0.81226 1.00000
  O4 O 0.90137 0.40391 0.80799 1.00000
  O5 O 0.70783 0.71631 0.43229 1.00000
  O6 O 0.59868 0.09390 0.18775 1.00000
  O7 O 0.46667 0.50006 1.00000 1.00000
  Li1 Li 0.24282 0.74809 0.49682 1.00000
  Li2 Li 0.74613 0.25214 0.50325 1.00000
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