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Li5Nb2Cu5O12

Alexandria ALEX

Alex-ID: agm005229744 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li5Nb2Cu5O12
Alex-ID
agm005229744
Elements
4
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
245.78
ų
Cell a
5.1982
Å
Cell b
5.1982
Å
Cell c
9.8528
Å
α angle
89.77
°
β angle
89.77
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Nb2Cu5O12
Li
5.00 · 20.8%
Nb
2.00 · 8.3%
Cu
5.00 · 20.8%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-1.8935
eV/atom
Corrected total energy
-155.4516
eV
Raw total energy
-147.0241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
4.7461
Total magnetisation
0.8771
μB

Additional Information

Prototype ID

A2B5C5D12_1_spg5

Decomposition

Li3NbO4 LiNbO3 Cu CuO

Computed at

2023-05-09 16:18:23.610910

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: agm005229744).

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 agm005229744
data_agm005229744
_cell_length_a     5.19821
_cell_length_b     5.19821
_cell_length_c     9.85283
_cell_angle_alpha  89.76871
_cell_angle_beta   89.76871
_cell_angle_gamma  112.60229
_cell_volume       245.78247
_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 0.84695 0.68292 0.75224 1.00000
  Li2 Li 0.68452 0.85406 0.24180 1.00000
  Li3 Li 0.31708 0.15305 0.24776 1.00000
  Li4 Li 0.14594 0.31548 0.75820 1.00000
  Li5 Li 0.09144 0.90856 0.00000 1.00000
  Nb1 Nb 0.75392 0.24608 0.00000 1.00000
  Nb2 Nb 0.25971 0.74029 0.50000 1.00000
  Cu1 Cu 0.92042 0.07958 0.50000 1.00000
  Cu2 Cu 0.00132 0.51127 0.24683 1.00000
  Cu3 Cu 0.48873 0.99868 0.75317 1.00000
  Cu4 Cu 0.58919 0.41081 0.50000 1.00000
  Cu5 Cu 0.40865 0.59135 0.00000 1.00000
  O1 O 0.00582 0.19743 0.13728 1.00000
  O2 O 0.80257 0.99418 0.86272 1.00000
  O3 O 0.93414 0.42662 0.59538 1.00000
  O4 O 0.57338 0.06586 0.40462 1.00000
  O5 O 0.69646 0.54509 0.11868 1.00000
  O6 O 0.45491 0.30354 0.88132 1.00000
  O7 O 0.52329 0.68294 0.63117 1.00000
  O8 O 0.31706 0.47671 0.36883 1.00000
  O9 O 0.43448 0.93127 0.09806 1.00000
  O10 O 0.06873 0.56552 0.90194 1.00000
  O11 O 0.18646 0.00515 0.63362 1.00000
  O12 O 0.99485 0.81354 0.36638 1.00000
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