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Li2TbNb2O7

Alexandria ALEX

Alex-ID: agm002284524 · Space group: Imm2 (#44)

Basic Information

Formula
Li2TbNb2O7
Alex-ID
agm002284524
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
148.02
ų
Cell a
4.0520
Å
Cell b
3.9610
Å
Cell c
9.6474
Å
α angle
101.84
°
β angle
102.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TbNb2O7
Nb
2.00 · 16.7%
Tb
1.00 · 8.3%
O
7.00 · 58.3%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-3.0183
eV/atom
Corrected total energy
-99.5264
eV
Raw total energy
-94.6104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

LiNbO2 TbNbO4 Li3NbO4

Computed at

2018-11-11 04:36:31

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: agm002284524).

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 agm002284524
data_agm002284524
_cell_length_a     4.05202
_cell_length_b     3.96099
_cell_length_c     9.64740
_cell_angle_alpha  101.84386
_cell_angle_beta   102.11956
_cell_angle_gamma  90.00140
_cell_volume       148.01647
_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 0.62387 0.61352 0.22705 1.00000
  Nb2 Nb 0.39720 0.38649 0.77297 1.00000
  Tb1 Tb 0.09830 0.99995 0.99996 1.00000
  O1 O 0.09482 0.60033 0.20053 1.00000
  O2 O 0.26790 0.28336 0.56679 1.00000
  O3 O 0.42117 0.91050 0.82096 1.00000
  O4 O 0.89459 0.39968 0.79945 1.00000
  O5 O 0.70100 0.71661 0.43324 1.00000
  O6 O 0.59971 0.08954 0.17914 1.00000
  O7 O 0.42203 0.50000 0.99999 1.00000
  Li1 Li 0.23168 0.74224 0.48444 1.00000
  Li2 Li 0.74763 0.25771 0.51553 1.00000
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