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Li2NbCd2O6

Alexandria ALEX

Alex-ID: agm004580953 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2NbCd2O6
Alex-ID
agm004580953
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.00
ų
Cell a
5.6334
Å
Cell b
5.6334
Å
Cell c
5.4002
Å
α angle
100.63
°
β angle
100.63
°
γ angle
117.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NbCd2O6
Li
2.00 · 18.2%
Nb
1.00 · 9.1%
Cd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1983
eV/atom
Formation energy
-1.9809
eV/atom
Corrected total energy
-67.2842
eV
Raw total energy
-63.0704
eV

Electronic Structure

Indirect band gap
0.0492
eV
Direct band gap
0.1031
eV
DOS at Fermi level
2.6742
Total magnetisation
1.0539
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Nb2Cd2O7 LiO8 Li3NbO4 CdO

Computed at

2022-06-24 02:19:11.724793

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: agm004580953).

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 agm004580953
data_agm004580953
_cell_length_a     5.63341
_cell_length_b     5.63341
_cell_length_c     5.40020
_cell_angle_alpha  100.63256
_cell_angle_beta   100.63256
_cell_angle_gamma  117.54503
_cell_volume       142.00221
_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 0.85008 0.14992 0.00000 1.00000
  Li2 Li 0.14992 0.85008 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.33879 0.66121 0.50000 1.00000
  Cd2 Cd 0.66121 0.33879 0.50000 1.00000
  O1 O 0.78277 0.78277 0.72305 1.00000
  O2 O 0.04832 0.35509 0.73519 1.00000
  O3 O 0.21723 0.21723 0.27695 1.00000
  O4 O 0.35509 0.04832 0.73519 1.00000
  O5 O 0.95168 0.64491 0.26481 1.00000
  O6 O 0.64491 0.95168 0.26481 1.00000
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