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LiNd2O6

Alexandria ALEX

Alex-ID: agm005234720 · Space group: C2/m (#12)

Basic Information

Formula
LiNd2O6
Alex-ID
agm005234720
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.97
ų
Cell a
7.1607
Å
Cell b
7.1607
Å
Cell c
4.6811
Å
α angle
72.48
°
β angle
72.48
°
γ angle
37.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2O6
Li
1.00 · 11.1%
Nd
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
-2.3681
eV/atom
Corrected total energy
-62.5211
eV
Raw total energy
-58.3074
eV

Electronic Structure

Indirect band gap
0.0134
eV
Direct band gap
0.0586
eV
DOS at Fermi level
5.2335
Total magnetisation
0.9973
μB

Additional Information

Prototype ID

AB2C6_1668_spg12

Decomposition

NdO2 Li2O LiO8

Computed at

2023-04-21 03:13:30.655757

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: agm005234720).

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 agm005234720
data_agm005234720
_cell_length_a     7.16067
_cell_length_b     7.16067
_cell_length_c     4.68107
_cell_angle_alpha  72.48022
_cell_angle_beta   72.48022
_cell_angle_gamma  36.99715
_cell_volume       136.96947
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.67968 0.67968 0.85080 1.00000
  Nd2 Nd 0.32032 0.32032 0.14920 1.00000
  O1 O 0.26764 0.26764 0.69750 1.00000
  O2 O 0.49599 0.49599 0.16381 1.00000
  O3 O 0.73236 0.73236 0.30250 1.00000
  O4 O 0.85588 0.85588 0.97067 1.00000
  O5 O 0.14412 0.14412 0.02933 1.00000
  O6 O 0.50401 0.50401 0.83619 1.00000
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