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Li2Cd3O4

Alexandria ALEX

Alex-ID: agm005656923 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd3O4
Alex-ID
agm005656923
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.38
ų
Cell a
3.2903
Å
Cell b
5.7949
Å
Cell c
6.6564
Å
α angle
80.87
°
β angle
75.69
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd3O4
Li
2.00 · 22.2%
Cd
3.00 · 33.3%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.5837
eV/atom
Corrected total energy
-40.6840
eV
Raw total energy
-37.8749
eV

Electronic Structure

Indirect band gap
0.3647
eV
Direct band gap
0.6709
eV
DOS at Fermi level
0.0068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

Li2CdO2 CdO

Computed at

2023-06-27 08:38:41.106754

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: agm005656923).

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 agm005656923
data_agm005656923
_cell_length_a     3.29029
_cell_length_b     5.79489
_cell_length_c     6.65642
_cell_angle_alpha  80.86724
_cell_angle_beta   75.69097
_cell_angle_gamma  73.50714
_cell_volume       117.38284
_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 0.64663 0.08094 0.62580 1.00000
  Li2 Li 0.35337 0.91906 0.37420 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.17799 0.42484 0.21917 1.00000
  Cd3 Cd 0.82201 0.57516 0.78083 1.00000
  O1 O 0.76296 0.15002 0.32405 1.00000
  O2 O 0.23704 0.84998 0.67595 1.00000
  O3 O 0.42420 0.28983 0.86177 1.00000
  O4 O 0.57580 0.71017 0.13823 1.00000
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