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Li2Ta2NbO7

Alexandria ALEX

Alex-ID: agm002284530 · Space group: P1 (#1)

Basic Information

Formula
Li2Ta2NbO7
Alex-ID
agm002284530
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.81
ų
Cell a
4.1383
Å
Cell b
3.7890
Å
Cell c
9.5241
Å
α angle
101.76
°
β angle
95.69
°
γ angle
94.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ta2NbO7
Nb
1.00 · 8.3%
Li
2.00 · 16.7%
O
7.00 · 58.3%
Ta
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
-2.7652
eV/atom
Corrected total energy
-105.4923
eV
Raw total energy
-100.5762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_89_spg8

Decomposition

LiTaO3 NbO

Computed at

2019-01-04 17:53:52

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: agm002284530).

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 agm002284530
data_agm002284530
_cell_length_a     4.13834
_cell_length_b     3.78899
_cell_length_c     9.52412
_cell_angle_alpha  101.75732
_cell_angle_beta   95.68835
_cell_angle_gamma  94.23681
_cell_volume       144.80639
_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 0.76091 0.98555 0.92571 1.00000
  Li1 Li 0.26304 0.74799 0.46679 1.00000
  Li2 Li 0.78421 0.28498 0.54022 1.00000
  O1 O 0.21692 0.63042 0.23656 1.00000
  O2 O 0.29798 0.33908 0.58018 1.00000
  O3 O 0.22935 0.90593 0.88911 1.00000
  O4 O 0.82698 0.25079 0.75323 1.00000
  O5 O 0.76389 0.74206 0.43204 1.00000
  O6 O 0.72169 0.10116 0.17029 1.00000
  O7 O 0.63130 0.50335 0.99365 1.00000
  Ta1 Ta 0.66594 0.63162 0.23074 1.00000
  Ta2 Ta 0.33771 0.37701 0.78147 1.00000
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