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Li2NdTi2O7

Alexandria ALEX

Alex-ID: agm002284540 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2NdTi2O7
Alex-ID
agm002284540
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.75
ų
Cell a
3.8450
Å
Cell b
3.8450
Å
Cell c
9.7062
Å
α angle
101.42
°
β angle
101.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NdTi2O7
Li
2.00 · 16.7%
Nd
1.00 · 8.3%
O
7.00 · 58.3%
Ti
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-3.1376
eV/atom
Corrected total energy
-96.7490
eV
Raw total energy
-91.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1887
Total magnetisation
0.9011
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Nd2Ti4O11 Li2TiO3 Nd2Ti2O7 LiO8

Computed at

2019-01-04 17:54:02

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: agm002284540).

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 agm002284540
data_agm002284540
_cell_length_a     3.84497
_cell_length_b     3.84497
_cell_length_c     9.70620
_cell_angle_alpha  101.42053
_cell_angle_beta   101.42053
_cell_angle_gamma  89.99924
_cell_volume       137.75356
_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 0.25021 0.74976 0.50001 1.00000
  Li2 Li 0.74976 0.25021 0.50001 1.00000
  Nd1 Nd 0.99998 0.99998 0.99998 1.00000
  O1 O 0.49999 0.49999 0.00000 1.00000
  O2 O 0.59431 0.09423 0.18832 1.00000
  O3 O 0.09423 0.59431 0.18832 1.00000
  O4 O 0.40566 0.90574 0.81167 1.00000
  O5 O 0.90574 0.40566 0.81167 1.00000
  O6 O 0.28756 0.28756 0.57519 1.00000
  O7 O 0.71241 0.71241 0.42481 1.00000
  Ti1 Ti 0.61533 0.61533 0.23080 1.00000
  Ti2 Ti 0.38464 0.38464 0.76920 1.00000
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