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Li3Nb(CuO2)4

Alexandria ALEX

Alex-ID: agm005275503 · Space group: C2/m (#12)

Basic Information

Formula
Li3Nb(CuO2)4
Alex-ID
agm005275503
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.67
ų
Cell a
6.2221
Å
Cell b
6.2221
Å
Cell c
5.9135
Å
α angle
62.97
°
β angle
62.97
°
γ angle
54.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Nb(CuO2)4
Li
3.00 · 18.8%
Nb
1.00 · 6.3%
Cu
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-1.6934
eV/atom
Corrected total energy
-99.2106
eV
Raw total energy
-93.5922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
2.2454
Total magnetisation
2.0484
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Li3NbO4 CuO

Computed at

2023-05-07 03:55:01.401571

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: agm005275503).

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 agm005275503
data_agm005275503
_cell_length_a     6.22206
_cell_length_b     6.22206
_cell_length_c     5.91353
_cell_angle_alpha  62.97007
_cell_angle_beta   62.97007
_cell_angle_gamma  54.77784
_cell_volume       160.66941
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.71672 0.71672 0.76532 1.00000
  O2 O 0.78080 0.26716 0.21031 1.00000
  O3 O 0.26716 0.78080 0.21031 1.00000
  O4 O 0.28328 0.28328 0.23468 1.00000
  O5 O 0.29079 0.29079 0.68029 1.00000
  O6 O 0.21920 0.73284 0.78969 1.00000
  O7 O 0.73284 0.21920 0.78969 1.00000
  O8 O 0.70921 0.70921 0.31971 1.00000
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