Navigation

HEAS Data Platform · Materials Science Database

LiTmNb2O7

Alexandria ALEX

Alex-ID: agm002158564 · Space group: C2 (#5)

Basic Information

Formula
LiTmNb2O7
Alex-ID
agm002158564
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
152.97
ų
Cell a
3.9183
Å
Cell b
3.9183
Å
Cell c
10.3588
Å
α angle
101.20
°
β angle
101.33
°
γ angle
88.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTmNb2O7
Nb
2.00 · 18.2%
Tm
1.00 · 9.1%
O
7.00 · 63.6%
Li
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-3.1234
eV/atom
Corrected total energy
-95.5894
eV
Raw total energy
-90.6733
eV

Electronic Structure

Indirect band gap
2.0239
eV
Direct band gap
2.4681
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_26_spg119

Decomposition

LiNbO3 TmNbO4

Computed at

2018-06-13 18:24:29

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: agm002158564).

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 agm002158564
data_agm002158564
_cell_length_a     3.91828
_cell_length_b     3.91828
_cell_length_c     10.35879
_cell_angle_alpha  101.19512
_cell_angle_beta   101.32779
_cell_angle_gamma  88.13407
_cell_volume       152.96957
_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 0.39463 0.39315 0.77245 1.00000
  Nb2 Nb 0.62070 0.62218 0.22755 1.00000
  Tm1 Tm 0.09422 0.09422 0.00000 1.00000
  O1 O 0.55305 0.08529 0.18427 1.00000
  O2 O 0.47288 0.47288 0.00000 1.00000
  O3 O 0.90102 0.36878 0.81573 1.00000
  O4 O 0.29540 0.29960 0.59079 1.00000
  O5 O 0.07992 0.55716 0.17885 1.00000
  O6 O 0.70882 0.70461 0.40921 1.00000
  O7 O 0.37830 0.90107 0.82115 1.00000
  Li1 Li 0.75105 0.25105 0.50000 1.00000
Get direct link