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Li2ScNb2O7

Alexandria ALEX

Alex-ID: agm002284531 · Space group: Cm (#8)

Basic Information

Formula
Li2ScNb2O7
Alex-ID
agm002284531
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
146.87
ų
Cell a
4.0813
Å
Cell b
3.8212
Å
Cell c
10.1355
Å
α angle
100.86
°
β angle
108.55
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ScNb2O7
Sc
1.00 · 8.3%
Nb
2.00 · 16.7%
O
7.00 · 58.3%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-2.9498
eV/atom
Corrected total energy
-100.4041
eV
Raw total energy
-95.4881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_89_spg8

Decomposition

ScNbO4 Li3NbO4 LiNbO2

Computed at

2023-03-26 03:33:28.274485

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: agm002284531).

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 agm002284531
data_agm002284531
_cell_length_a     4.08135
_cell_length_b     3.82121
_cell_length_c     10.13551
_cell_angle_alpha  100.86120
_cell_angle_beta   108.54630
_cell_angle_gamma  90.02413
_cell_volume       146.86709
_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
  Sc1 Sc 0.17222 0.97575 0.95203 1.00000
  Nb1 Nb 0.56425 0.61718 0.23479 1.00000
  Nb2 Nb 0.46004 0.38489 0.76919 1.00000
  O1 O 0.02709 0.62081 0.24224 1.00000
  O2 O 0.29188 0.28514 0.57029 1.00000
  O3 O 0.56599 0.92684 0.85310 1.00000
  O4 O 0.94565 0.38126 0.76109 1.00000
  O5 O 0.68601 0.71839 0.43702 1.00000
  O6 O 0.43652 0.08892 0.17830 1.00000
  O7 O 0.37325 0.50190 0.00405 1.00000
  Li1 Li 0.21247 0.73126 0.46302 1.00000
  Li2 Li 0.76454 0.26761 0.53490 1.00000
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