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Li2TaCd2O6

Alexandria ALEX

Alex-ID: agm004580951 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2TaCd2O6
Alex-ID
agm004580951
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.95
ų
Cell a
5.6289
Å
Cell b
5.6289
Å
Cell c
5.3963
Å
α angle
100.46
°
β angle
100.46
°
γ angle
117.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TaCd2O6
Li
2.00 · 18.2%
Ta
1.00 · 9.1%
Cd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-2.0899
eV/atom
Corrected total energy
-70.2655
eV
Raw total energy
-66.0518
eV

Electronic Structure

Indirect band gap
0.0879
eV
Direct band gap
0.1435
eV
DOS at Fermi level
2.3799
Total magnetisation
1.0568
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

LiO8 Li3TaO4 Ta2Cd2O7 CdO

Computed at

2022-06-24 01:52:39.831433

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: agm004580951).

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 agm004580951
data_agm004580951
_cell_length_a     5.62894
_cell_length_b     5.62894
_cell_length_c     5.39632
_cell_angle_alpha  100.45726
_cell_angle_beta   100.45726
_cell_angle_gamma  117.58302
_cell_volume       141.94697
_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 0.85133 0.14867 0.00000 1.00000
  Li2 Li 0.14867 0.85133 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.33849 0.66151 0.50000 1.00000
  Cd2 Cd 0.66151 0.33849 0.50000 1.00000
  O1 O 0.78323 0.78323 0.72122 1.00000
  O2 O 0.04747 0.35153 0.73382 1.00000
  O3 O 0.21677 0.21677 0.27878 1.00000
  O4 O 0.35153 0.04747 0.73382 1.00000
  O5 O 0.95253 0.64847 0.26618 1.00000
  O6 O 0.64847 0.95253 0.26618 1.00000
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